@<TRIPOS>MOLECULE
71587643
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     5.0817    -1.5728    -2.2342	O.2	1	noname	-0.2908
2	O2     5.9927    -6.2469    -4.2451	O.2	1	noname	-0.2961
3	N1     5.1962    -4.2465    -3.1136	N.3	1	noname	-0.0721
4	N2     4.0003    -2.3575    -0.2419	N.3	1	noname	-0.0745
5	N3     0.7858     2.2306     0.9080	N.3	1	noname	-0.0760
6	C1     5.2042    -3.9780    -1.6720	C.3	1	noname	0.0882
7	C2     6.6475    -4.2749    -1.2261	C.3	1	noname	-0.0206
8	C3     7.0186    -5.4721    -2.1008	C.3	1	noname	0.0232
9	C4     4.7862    -2.5100    -1.4616	C.2	1	noname	0.0461
10	C5     6.0464    -5.4309    -3.2996	C.2	1	noname	0.0405
11	C6     2.6224    -0.8920     0.9334	C.3	1	noname	-0.0129
12	C7     3.0485    -1.2877    -0.4771	C.3	1	noname	0.0068
13	C8     1.6243     0.1691     0.8798	C.2	1	noname	-0.0318
14	C9     0.2462     0.0468     0.7653	C.2	1	noname	-0.0324
15	C10    -0.2431     1.3684     0.7930	C.2	1	noname	-0.0886
16	C11     1.9333     1.5289     0.9675	C.2	1	noname	-0.1059
17	C12    -0.6271    -1.0857     0.6483	C.2	1	noname	-0.0400
18	C13    -1.6313     1.6637     0.7129	C.2	1	noname	-0.0441
19	C14    -2.0208    -0.7987     0.5658	C.2	1	noname	-0.0541
20	C15    -2.5134     0.5452     0.5981	C.2	1	noname	-0.0512
21	H1     4.4701    -4.6345    -1.1669	H	1	noname	0.0566
22	H2     6.6494    -4.5758    -0.1785	H	1	noname	0.0292
23	H3     7.2911    -3.4279    -1.4635	H	1	noname	0.0292
24	H4     6.8647    -6.3937    -1.5396	H	1	noname	0.0361
25	H5     8.0636    -5.4945    -2.4101	H	1	noname	0.0361
26	H6     4.7279    -3.7469    -3.8007	H	1	noname	0.1318
27	H7     2.2033    -1.7596     1.4432	H	1	noname	0.0330
28	H8     3.5307    -0.5487     1.4286	H	1	noname	0.0330
29	H9     2.1883    -1.6794    -1.0200	H	1	noname	0.0436
30	H10     3.4863    -0.4853    -1.0709	H	1	noname	0.0436
31	H11     4.0960    -2.8744     0.5733	H	1	noname	0.1310
32	H12     2.8695     1.9230     1.0608	H	1	noname	0.0792
33	H13     0.7120     3.1972     0.9423	H	1	noname	0.1522
34	H14    -0.2710    -2.0413     0.6255	H	1	noname	0.0629
35	H15    -1.9791     2.6223     0.7361	H	1	noname	0.0642
36	H16    -2.6834    -1.5696     0.4818	H	1	noname	0.0622
37	H17    -3.5184     0.7083     0.5376	H	1	noname	0.0623
@<TRIPOS>BOND
1	1	9	2
2	2	10	2
3	3	6	1
4	3	10	1
5	3	26	1
6	4	9	1
7	4	12	1
8	4	31	1
9	5	15	1
10	5	16	1
11	5	33	1
12	6	7	1
13	6	9	1
14	6	21	1
15	7	8	1
16	7	22	1
17	7	23	1
18	8	10	1
19	8	24	1
20	8	25	1
21	11	12	1
22	11	13	1
23	11	27	1
24	11	28	1
25	12	29	1
26	12	30	1
27	13	14	1
28	13	16	2
29	14	15	1
30	14	17	2
31	15	18	2
32	16	32	1
33	17	19	1
34	17	34	1
35	18	20	1
36	18	35	1
37	19	20	2
38	19	36	1
39	20	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1