@<TRIPOS>MOLECULE
117587640
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.5526    -0.0045     1.0049	S.3	1	noname	-0.1316
2	S2     6.1056     6.0956     1.3560	S.3	1	noname	-0.1472
3	O1    -1.9220     1.1648     0.6580	O.2	1	noname	-0.2864
4	O2    -1.8867    -2.3385     1.2753	O.3	1	noname	-0.2134
5	O3     0.0280    -3.4997     1.5163	O.2	1	noname	-0.2489
6	O4     2.3072     3.4067    -0.7126	O.2	1	noname	-0.2940
7	N1     0.0734    -0.3230     0.2163	N.3	1	noname	-0.0432
8	N2     0.8379     2.6745     1.0166	N.3	1	noname	-0.0686
9	N3     4.4969     5.8662     1.9060	N.2	1	noname	-0.1711
10	C1     1.2658     0.4425    -0.2175	C.3	1	noname	0.0887
11	C2     1.7465    -1.4826     1.7045	C.3	1	noname	0.0376
12	C3     0.2710    -1.0963     1.5001	C.3	1	noname	0.1181
13	C4     0.4641     1.7508    -0.0698	C.3	1	noname	0.1134
14	C5    -0.7386     0.9141     0.3427	C.2	1	noname	0.0603
15	C6     2.0488    -1.5677     3.2019	C.3	1	noname	-0.0486
16	C7     2.0962    -2.7256     0.8837	C.3	1	noname	-0.0486
17	C8    -0.5467    -2.3930     1.4301	C.2	1	noname	0.1448
18	C9     1.9404     3.4850     0.4798	C.2	1	noname	0.0440
19	C10     2.6110     4.4346     1.4836	C.3	1	noname	0.0647
20	C11     3.9720     4.9129     1.1284	C.2	1	noname	0.0436
21	C12     4.8199     4.4082     0.1057	C.2	1	noname	0.0235
22	C13     6.0835     4.9807     0.0034	C.2	1	noname	0.0566
23	H1     1.5761     0.1902    -1.2357	H	1	noname	0.0611
24	H2    -0.0242    -0.5564     2.4101	H	1	noname	0.0595
25	H3     0.2499     2.2293    -1.0342	H	1	noname	0.0592
26	H4     1.5669    -2.4514     3.6202	H	1	noname	0.0245
27	H5     1.6685    -0.6762     3.7006	H	1	noname	0.0245
28	H6     3.1262    -1.6362     3.3518	H	1	noname	0.0245
29	H7     1.6056    -3.5971     1.3172	H	1	noname	0.0245
30	H8     1.7561    -2.5905    -0.1430	H	1	noname	0.0245
31	H9     3.1759    -2.8747     0.8922	H	1	noname	0.0245
32	H10     0.4403     2.7347     1.8993	H	1	noname	0.1319
33	H11     1.9607     5.2906     1.6642	H	1	noname	0.0427
34	H12     2.6081     3.9984     2.4825	H	1	noname	0.0427
35	H13     4.5171     3.6633    -0.5219	H	1	noname	0.0651
36	H14     6.8134     4.7978    -0.6853	H	1	noname	0.0756
37	H15    -2.3557    -3.0607     0.8075	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	10	1
2	1	11	1
3	2	9	1
4	2	22	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	20	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	1
37	21	22	2
38	21	35	1
39	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1