@<TRIPOS>MOLECULE
117587642
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.5587    -0.0020     0.9978	S.3	1	noname	-0.1316
2	S2     4.6862     6.2172     2.1078	S.3	1	noname	-0.1415
3	O1    -1.9138     1.1720     0.6689	O.2	1	noname	-0.2864
4	O2    -1.8765    -2.3524     1.2753	O.3	1	noname	-0.2134
5	O3     0.0445    -3.5020     1.5217	O.2	1	noname	-0.2489
6	O4     2.4151     3.3938    -0.7457	O.2	1	noname	-0.2943
7	N1     0.0771    -0.3212     0.2234	N.3	1	noname	-0.0432
8	N2     0.8727     2.7047     0.9759	N.3	1	noname	-0.0689
9	N3     6.2132     6.1248     1.3577	N.2	1	noname	-0.1764
10	C1     1.2695     0.4493    -0.2175	C.3	1	noname	0.0887
11	C2     1.7504    -1.4764     1.7072	C.3	1	noname	0.0376
12	C3     0.2733    -1.0966     1.5066	C.3	1	noname	0.1181
13	C4     0.4691     1.7532    -0.0716	C.3	1	noname	0.1134
14	C5    -0.7322     0.9186     0.3491	C.2	1	noname	0.0603
15	C6     2.0579    -1.5561     3.2038	C.3	1	noname	-0.0486
16	C7     2.0988    -2.7232     0.8917	C.3	1	noname	-0.0486
17	C8    -0.5367    -2.3988     1.4340	C.2	1	noname	0.1448
18	C9     2.0045     3.4719     0.4324	C.2	1	noname	0.0437
19	C10     2.6110     4.3798     1.5075	C.3	1	noname	0.0574
20	C11     3.9402     4.9441     1.1832	C.2	1	noname	0.0642
21	C12     4.8901     4.5777     0.2221	C.2	1	noname	0.0235
22	C13     6.1130     5.2490     0.3370	C.2	1	noname	0.0358
23	H1     1.5798     0.1906    -1.2365	H	1	noname	0.0611
24	H2    -0.0159    -0.5569     2.4194	H	1	noname	0.0595
25	H3     0.2548     2.2231    -1.0280	H	1	noname	0.0592
26	H4     1.5751    -2.4367     3.6276	H	1	noname	0.0245
27	H5     1.6819    -0.6614     3.7001	H	1	noname	0.0245
28	H6     3.1357    -1.6269     3.3501	H	1	noname	0.0245
29	H7     1.6080    -3.5925     1.3294	H	1	noname	0.0245
30	H8     1.7581    -2.5925    -0.1354	H	1	noname	0.0245
31	H9     3.1784    -2.8729     0.9001	H	1	noname	0.0245
32	H10     0.4712     2.8063     1.8530	H	1	noname	0.1319
33	H11     1.9174     5.1900     1.7324	H	1	noname	0.0420
34	H12     2.6265     3.8794     2.4757	H	1	noname	0.0420
35	H13     4.7066     3.8812    -0.5001	H	1	noname	0.0651
36	H14     6.8823     5.0855    -0.3124	H	1	noname	0.0850
37	H15    -2.3397    -3.0773     0.8060	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	10	1
2	1	11	1
3	2	9	1
4	2	20	1
5	3	14	2
6	4	17	1
7	4	37	1
8	5	17	2
9	6	18	2
10	7	10	1
11	7	12	1
12	7	14	1
13	13	8	1
14	8	18	1
15	8	32	1
16	9	22	2
17	10	13	1
18	10	23	1
19	11	12	1
20	11	15	1
21	11	16	1
22	12	17	1
23	12	24	1
24	13	14	1
25	13	25	1
26	15	26	1
27	15	27	1
28	15	28	1
29	16	29	1
30	16	30	1
31	16	31	1
32	18	19	1
33	19	20	1
34	19	33	1
35	19	34	1
36	20	21	2
37	21	22	1
38	21	35	1
39	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1