@<TRIPOS>MOLECULE
50342315
36 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     7.8253     2.8358     2.0740	S.3	1	noname	-0.1801
2	C1     6.1821     2.2448     1.9041	C.2	1	noname	0.0902
3	C2     8.4208     1.7843     3.3587	C.2	1	noname	0.0219
4	N1     5.3409     2.5553     0.8450	N.3	1	noname	-0.1109
5	C3     6.0955     1.2801     2.9451	C.2	1	noname	0.0390
6	C4     7.2824     1.0313     3.6521	C.2	1	noname	0.0089
7	C5     4.0176     2.2903     0.6493	C.2	1	noname	0.1355
8	C6     5.0494     0.4578     3.2583	C.2	1	noname	0.0210
9	O1     3.3321     1.9969     1.6573	O.2	1	noname	-0.2738
10	C7     3.3343     2.3242    -0.6726	C.3	1	noname	0.0468
11	O2     4.0473     0.8330     3.8483	O.2	1	noname	-0.2949
12	N2     5.1271    -0.8306     2.8983	N.3	1	noname	-0.0860
13	C8     1.9189     1.8905    -0.5494	C.2	1	noname	-0.0529
14	C9     1.5940     0.4999    -0.6289	C.2	1	noname	-0.0152
15	C10     0.9475     2.8693    -0.1812	C.2	1	noname	-0.0564
16	C11     0.2813     0.1209    -0.2493	C.2	1	noname	0.0277
17	C12    -0.3663     2.5020     0.1902	C.2	1	noname	-0.0199
18	O3    -0.1141    -1.2049    -0.2386	O.3	1	noname	-0.2630
19	C13    -0.6750     1.1191     0.1501	C.2	1	noname	0.0261
20	C14    -0.9754    -1.5915     0.8760	C.3	1	noname	0.0774
21	O4    -1.9629     0.6941     0.4226	O.3	1	noname	-0.2633
22	C15    -2.0700    -0.5288     1.2043	C.3	1	noname	0.0774
23	H1     9.3566     1.6231     3.8938	H	1	noname	0.0740
24	H2     5.7665     3.0634     0.0828	H	1	noname	0.1379
25	H3     7.3199     0.2605     4.4219	H	1	noname	0.0640
26	H4     3.3108     3.3690    -0.9823	H	1	noname	0.0411
27	H5     3.8311     1.5816    -1.2970	H	1	noname	0.0411
28	H6     4.2832    -1.3688     2.7627	H	1	noname	0.1274
29	H7     6.0294    -1.2635     2.7627	H	1	noname	0.1274
30	H8     2.3183    -0.2419    -0.9655	H	1	noname	0.0654
31	H9     1.2162     3.9256    -0.1838	H	1	noname	0.0626
32	H10    -1.1030     3.2465     0.4919	H	1	noname	0.0651
33	H11    -1.4898    -2.4881     0.5304	H	1	noname	0.0596
34	H12    -0.3082    -1.6434     1.7364	H	1	noname	0.0596
35	H13    -3.0293    -0.9554     0.9112	H	1	noname	0.0596
36	H14    -1.9077    -0.2085     2.2334	H	1	noname	0.0596
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	1
4	2	5	2
5	3	6	2
6	4	7	1
7	5	8	1
8	5	6	1
9	7	9	2
10	7	10	1
11	8	11	2
12	8	12	1
13	10	13	1
14	13	14	2
15	13	15	1
16	14	16	1
17	15	17	2
18	16	18	1
19	16	19	2
20	17	19	1
21	18	20	1
22	19	21	1
23	20	22	1
24	21	22	1
25	3	23	1
26	4	24	1
27	6	25	1
28	10	26	1
29	10	27	1
30	12	28	1
31	12	29	1
32	14	30	1
33	15	31	1
34	17	32	1
35	20	33	1
36	20	34	1
37	22	35	1
38	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1