@<TRIPOS>MOLECULE
112500536
34 35 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -4.3138    -1.7391     1.3900	O.3	1	noname	-0.2437
2	O2    -2.1120    -2.7123     1.3515	O.3	1	noname	-0.2442
3	O3     0.8668     0.1627     4.4411	O.2	1	noname	-0.2920
4	N1    -1.4465     2.6942     5.6233	N.3	1	noname	-0.3076
5	C1    -0.2576     1.8689     5.3667	C.3	1	noname	0.0680
6	C2    -1.3526     0.0729     3.7397	C.2	1	noname	-0.0205
7	C3    -0.2706     0.6686     4.4872	C.2	1	noname	0.0998
8	C4    -3.4499    -1.0957     2.2098	C.2	1	noname	0.0403
9	C5    -3.7532     0.0315     3.0010	C.2	1	noname	-0.0036
10	C6    -2.1769    -1.6478     2.1839	C.2	1	noname	0.0408
11	C7    -2.6808     0.5903     3.7356	C.2	1	noname	-0.0229
12	C8    -1.1245    -1.0931     2.9425	C.2	1	noname	0.0137
13	C9     0.4180     1.5210     6.6946	C.3	1	noname	-0.0423
14	C10    -1.0939     3.7898     6.5250	C.3	1	noname	-0.0070
15	C11    -3.5115    -2.8903     1.0780	C.3	1	noname	0.1587
16	C12    -5.1181     0.5869     3.0419	C.3	1	noname	0.0129
17	C13    -2.3314     4.6488     6.7921	C.3	1	noname	-0.0527
18	H1     0.4910     2.5228     4.9193	H	1	noname	0.0547
19	H2    -2.8880     1.4090     4.2847	H	1	noname	0.0633
20	H3    -1.7924     3.0770     4.7411	H	1	noname	0.1229
21	H4    -0.1914    -1.5547     2.8923	H	1	noname	0.0658
22	H5     1.2997     0.9090     6.5043	H	1	noname	0.0251
23	H6    -0.2797     0.9676     7.3232	H	1	noname	0.0251
24	H7     0.7153     2.4385     7.2024	H	1	noname	0.0251
25	H8    -0.7250     3.3815     7.4659	H	1	noname	0.0425
26	H9    -0.3182     4.4028     6.0660	H	1	noname	0.0425
27	H10    -3.8830    -3.7528     1.6312	H	1	noname	0.0892
28	H11    -3.6498    -3.1622     0.0315	H	1	noname	0.0892
29	H12    -5.4936     0.5532     4.0646	H	1	noname	0.0280
30	H13    -5.7695    -0.0020     2.3962	H	1	noname	0.0280
31	H14    -5.1005     1.6202     2.6952	H	1	noname	0.0280
32	H15    -2.0685     5.4656     7.4643	H	1	noname	0.0243
33	H16    -3.1071     4.0358     7.2511	H	1	noname	0.0243
34	H17    -2.7003     5.0571     5.8512	H	1	noname	0.0243
@<TRIPOS>BOND
1	1	8	1
2	1	15	1
3	2	10	1
4	2	15	1
5	3	7	2
6	4	5	1
7	4	14	1
8	4	20	1
9	5	7	1
10	5	13	1
11	5	18	1
12	6	7	1
13	6	11	1
14	6	12	2
15	8	9	1
16	8	10	2
17	9	11	2
18	9	16	1
19	10	12	1
20	11	19	1
21	12	21	1
22	13	22	1
23	13	23	1
24	13	24	1
25	14	17	1
26	14	25	1
27	14	26	1
28	15	27	1
29	15	28	1
30	16	29	1
31	16	30	1
32	16	31	1
33	17	32	1
34	17	33	1
35	17	34	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1