@<TRIPOS>MOLECULE
90479594
39 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -0.8397     1.5782     0.9338	O.3	1	noname	-0.2024
2	O2     0.5112    -1.2468    -2.7270	O.3	1	noname	-0.1989
3	O3    -1.7806     3.4997    -0.8962	O.3	1	noname	-0.3905
4	O4     2.0218     0.9911    -3.6045	O.2	1	noname	-0.2944
5	O5     1.4349    -1.5654     1.7930	O.2	1	noname	-0.2974
6	O6    -0.9147     2.6651     2.9050	O.2	1	noname	-0.2548
7	O7    -0.2750    -3.1664    -3.6040	O.2	1	noname	-0.2545
8	N1     0.8473    -0.4394    -0.0563	N.3	1	noname	-0.0751
9	C1    -0.1706     0.1146    -0.8595	C.3	1	noname	0.0771
10	C2    -0.4328     1.5585    -0.4265	C.3	1	noname	0.1115
11	C3    -1.5373     2.1596    -1.2980	C.3	1	noname	0.0798
12	C4     0.2679     0.0933    -2.3252	C.3	1	noname	0.1406
13	C5    -2.8180     1.3383    -1.1368	C.3	1	noname	-0.0363
14	C6     1.4900     0.8770    -2.4790	C.2	1	noname	0.1450
15	C7     0.5325    -1.0743     1.0810	C.2	1	noname	0.0381
16	C8    -0.5565     2.6476     1.7075	C.2	1	noname	0.1404
17	C9    -0.8645    -1.1923     1.4885	C.3	1	noname	0.0095
18	C10    -0.4892    -1.9868    -3.2503	C.2	1	noname	0.1418
19	C11     0.1681     3.7838     1.1457	C.3	1	noname	0.0220
20	C12    -1.8214    -1.4093    -3.4032	C.3	1	noname	0.0221
21	H1    -1.0830    -0.4706    -0.7446	H	1	noname	0.0529
22	H2     0.4797     2.1436    -0.5414	H	1	noname	0.0655
23	H3    -1.2249     2.1444    -2.3422	H	1	noname	0.0625
24	H4    -0.5190     0.5216    -2.9460	H	1	noname	0.0707
25	H5     1.7755    -0.3610    -0.3270	H	1	noname	0.1315
26	H6    -2.6312     0.3096    -1.4453	H	1	noname	0.0257
27	H7    -3.6049     1.7666    -1.7577	H	1	noname	0.0257
28	H8    -3.1304     1.3535    -0.0926	H	1	noname	0.0257
29	H9     1.9099     1.3316    -1.6681	H	1	noname	0.1071
30	H10    -2.4881     3.8847    -1.4545	H	1	noname	0.2105
31	H11    -1.1331    -2.2460     1.5643	H	1	noname	0.0324
32	H12    -1.5011    -0.7075     0.7484	H	1	noname	0.0324
33	H13    -1.0023    -0.7116     2.4570	H	1	noname	0.0324
34	H14    -0.4459     4.6810     1.2239	H	1	noname	0.0336
35	H15     0.3940     3.5883     0.0975	H	1	noname	0.0336
36	H16     1.0973     3.9304     1.6964	H	1	noname	0.0336
37	H17    -2.5386    -1.9920    -2.8250	H	1	noname	0.0336
38	H18    -2.1054    -1.4244    -4.4555	H	1	noname	0.0336
39	H19    -1.8150    -0.3805    -3.0434	H	1	noname	0.0336
@<TRIPOS>BOND
1	10	1	1
2	1	16	1
3	12	2	1
4	2	18	1
5	11	3	1
6	3	30	1
7	4	14	2
8	5	15	2
9	6	16	2
10	7	18	2
11	9	8	1
12	8	15	1
13	8	25	1
14	9	10	1
15	9	12	1
16	9	21	1
17	10	11	1
18	10	22	1
19	11	13	1
20	11	23	1
21	12	14	1
22	12	24	1
23	13	26	1
24	13	27	1
25	13	28	1
26	14	29	1
27	15	17	1
28	16	19	1
29	17	31	1
30	17	32	1
31	17	33	1
32	18	20	1
33	19	34	1
34	19	35	1
35	19	36	1
36	20	37	1
37	20	38	1
38	20	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1