@<TRIPOS>MOLECULE
68715329
27 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.1787    -2.4495     0.4559	S	1	noname	-0.0199
2	S2     6.1927    -1.3056    -3.2055	S.3	1	noname	-0.1850
3	O1     1.8251    -2.5835     1.3054	O.2	1	noname	-0.1935
4	O2     4.0886    -1.3190     1.1691	O.2	1	noname	-0.1935
5	O3     7.1716    -2.3999    -0.3586	O.2	1	noname	-0.2868
6	N1     7.3097    -5.3188    -0.8956	N.3	1	noname	-0.1443
7	C1     2.8033    -2.0619    -1.3228	C.3	1	noname	0.0883
8	C2     4.1158    -3.9647     0.4375	C.2	1	noname	0.0450
9	C3     3.9893    -1.8862    -2.1925	C.2	1	noname	0.0237
10	C4     5.4084    -4.0135    -0.2033	C.2	1	noname	0.0356
11	C5     5.3584    -2.1028    -1.8817	C.2	1	noname	0.0590
12	C6     6.0675    -2.8044    -0.7825	C.2	1	noname	0.0987
13	C7     6.1300    -5.2462    -0.2642	C.2	1	noname	0.0247
14	C8     3.5451    -5.1222     1.0500	C.2	1	noname	-0.0097
15	C9     3.7382    -1.4412    -3.5140	C.2	1	noname	-0.0049
16	C10     5.5661    -6.3972     0.3624	C.2	1	noname	-0.0253
17	C11     4.3007    -6.3259     1.0176	C.2	1	noname	-0.0245
18	C12     4.8441    -1.1679    -4.3374	C.2	1	noname	0.0327
19	H1     2.1615    -2.8397    -1.7365	H	1	noname	0.0518
20	H2     2.1994    -1.1578    -1.3998	H	1	noname	0.0518
21	H3     2.6280    -5.0863     1.4949	H	1	noname	0.0639
22	H4     2.7849    -1.3228    -3.8570	H	1	noname	0.0634
23	H5     6.0737    -7.2817     0.3418	H	1	noname	0.0639
24	H6     3.9291    -7.1590     1.4738	H	1	noname	0.0623
25	H7     4.8629    -0.9468    -5.3329	H	1	noname	0.0739
26	H8     7.6526    -6.2243    -0.8369	H	1	noname	0.1243
27	H9     7.1929    -5.0770    -1.8277	H	1	noname	0.1243
@<TRIPOS>BOND
1	1	3	2
2	1	4	2
3	1	7	1
4	1	8	1
5	2	11	1
6	2	18	1
7	5	12	2
8	6	13	1
9	6	26	1
10	6	27	1
11	7	9	1
12	7	19	1
13	7	20	1
14	8	10	1
15	8	14	2
16	9	11	2
17	9	15	1
18	10	12	1
19	10	13	2
20	11	12	1
21	13	16	1
22	14	17	1
23	14	21	1
24	15	18	2
25	15	22	1
26	16	17	2
27	16	23	1
28	17	24	1
29	18	25	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1