@<TRIPOS>MOLECULE
50156498
39 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.9241    -1.1126     0.4828	O.2	1	noname	-0.2932
2	C1     1.3612    -0.0424     0.1660	C.2	1	noname	0.0919
3	C2     0.0574    -0.0716    -0.4005	C.2	1	noname	0.0228
4	C3     2.0248     1.1870     0.3734	C.2	1	noname	0.0683
5	C4    -0.6101     1.1589    -0.7232	C.2	1	noname	0.0533
6	C5    -0.5691    -1.3194    -0.6367	C.2	1	noname	-0.0049
7	C6     1.3416     2.3780    -0.0126	C.2	1	noname	-0.0513
8	O2     0.0680     2.3230    -0.4999	O.3	1	noname	-0.1934
9	C7    -1.9092     1.1581    -1.2636	C.2	1	noname	-0.0016
10	C8    -1.8681    -1.3451    -1.1835	C.2	1	noname	-0.0414
11	N1     1.8743     3.6311    -0.0769	N.3	1	noname	-0.1047
12	C9    -2.5356    -0.1279    -1.4881	C.2	1	noname	-0.0190
13	C10    -2.6016     2.3804    -1.5684	C.2	1	noname	-0.0339
14	C11     1.8243     4.5454     1.0550	C.3	1	noname	0.0311
15	C12     2.2880     4.0638    -1.4020	C.3	1	noname	0.0286
16	C13    -3.8612    -0.2005    -2.0071	C.2	1	noname	-0.0426
17	C14    -3.9229     2.2844    -2.0825	C.2	1	noname	-0.0542
18	C15     1.4536     5.9988     0.6419	C.3	1	noname	0.0680
19	C16     1.3999     5.2804    -1.8325	C.3	1	noname	0.0603
20	C17    -4.5395     1.0198    -2.2953	C.2	1	noname	-0.0561
21	O3     1.0227     6.1934    -0.7406	O.3	1	noname	-0.3756
22	C18     0.3834     6.5415     1.5910	C.3	1	noname	-0.0374
23	H1     3.0220     1.2155     0.8127	H	1	noname	0.0702
24	H2    -0.0562    -2.2516    -0.3997	H	1	noname	0.0631
25	H3    -2.3547    -2.3024    -1.3702	H	1	noname	0.0629
26	H4    -2.1370     3.3542    -1.4137	H	1	noname	0.0630
27	H5     1.0142     4.1701     1.6804	H	1	noname	0.0462
28	H6     2.8439     4.5683     1.4396	H	1	noname	0.0462
29	H7     3.3140     4.4142    -1.2902	H	1	noname	0.0459
30	H8     2.0666     3.2288    -2.0667	H	1	noname	0.0459
31	H9    -4.3431    -1.1630    -2.1790	H	1	noname	0.0629
32	H10    -4.4726     3.1958    -2.3176	H	1	noname	0.0622
33	H11     2.3744     6.5819     0.6584	H	1	noname	0.0613
34	H12     2.0070     5.8929    -2.4992	H	1	noname	0.0580
35	H13     0.4521     4.8704    -2.1813	H	1	noname	0.0580
36	H14    -5.5556     0.9850    -2.6883	H	1	noname	0.0622
37	H15     0.6978     6.3821     2.6224	H	1	noname	0.0257
38	H16     0.2474     7.6083     1.4134	H	1	noname	0.0257
39	H17    -0.5576     6.0208     1.4134	H	1	noname	0.0257
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	2
5	3	6	1
6	4	7	2
7	5	8	1
8	5	9	1
9	6	10	2
10	7	11	1
11	7	8	1
12	9	12	1
13	9	13	2
14	10	12	1
15	11	14	1
16	11	15	1
17	12	16	2
18	13	17	1
19	18	14	1
20	15	19	1
21	16	20	1
22	17	20	2
23	18	21	1
24	18	22	1
25	19	21	1
26	4	23	1
27	6	24	1
28	10	25	1
29	13	26	1
30	14	27	1
31	14	28	1
32	15	29	1
33	15	30	1
34	16	31	1
35	17	32	1
36	18	33	1
37	19	34	1
38	19	35	1
39	20	36	1
40	22	37	1
41	22	38	1
42	22	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1