@<TRIPOS>MOLECULE
76970905
39 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -2.6389    -1.7491     0.5588	O.2	1	noname	-0.2756
2	N1    -0.5712     0.7254     3.9218	N.3	1	noname	-0.3006
3	N2    -0.9198    -0.8100    -0.4872	N.3	1	noname	-0.1396
4	C1    -0.8156     0.6566     2.4820	C.3	1	noname	0.0150
5	C2    -1.2739    -0.7646     2.1065	C.3	1	noname	0.0369
6	C3    -1.8029     0.4046     4.6411	C.3	1	noname	-0.0044
7	C4    -0.1360     2.0749     4.2783	C.3	1	noname	-0.0044
8	C5     0.4735     0.9924     1.7293	C.3	1	noname	-0.0491
9	C6    -1.5862    -1.0873     0.6888	C.2	1	noname	0.1294
10	C7    -1.5471     0.4766     6.1478	C.3	1	noname	-0.0524
11	C8    -1.2254     3.0793     3.8974	C.3	1	noname	-0.0524
12	C9     0.2845    -0.1908    -0.6274	C.2	1	noname	-0.0225
13	C10     1.3156    -0.4372     0.3048	C.2	1	noname	-0.0367
14	C11     0.4800     0.7940    -1.6225	C.2	1	noname	-0.0367
15	C12     2.3481     0.5018     0.4629	C.2	1	noname	-0.0546
16	C13     1.6386     1.5995    -1.5999	C.2	1	noname	-0.0546
17	C14     2.5317     1.5024    -0.5144	C.2	1	noname	-0.0625
18	H1    -1.5917     1.3722     2.2106	H	1	noname	0.0469
19	H2    -2.1132    -1.0546     2.7386	H	1	noname	0.0377
20	H3    -0.4115    -1.3714     2.3827	H	1	noname	0.0377
21	H4     0.0462     2.1261     5.3517	H	1	noname	0.0427
22	H5     0.7823     2.3140     3.7420	H	1	noname	0.0427
23	H6    -2.5790     1.1202     4.3697	H	1	noname	0.0427
24	H7    -2.1273    -0.6015     4.3753	H	1	noname	0.0427
25	H8     0.2912     0.9411     0.6558	H	1	noname	0.0246
26	H9     0.7979     1.9984     1.9951	H	1	noname	0.0246
27	H10     1.2496     0.2768     2.0007	H	1	noname	0.0246
28	H11    -0.9010     4.0854     4.1632	H	1	noname	0.0243
29	H12    -2.1438     2.8401     4.4336	H	1	noname	0.0243
30	H13    -1.4077     3.0280     2.8239	H	1	noname	0.0243
31	H14    -2.4654     0.2374     6.6841	H	1	noname	0.0243
32	H15    -1.2227     1.4827     6.4136	H	1	noname	0.0243
33	H16    -0.7710    -0.2390     6.4192	H	1	noname	0.0243
34	H17    -1.3921    -1.0480    -1.3083	H	1	noname	0.1370
35	H18     1.2705    -1.2428     0.9323	H	1	noname	0.0639
36	H19    -0.2405     0.9687    -2.3409	H	1	noname	0.0639
37	H20     2.9521     0.4544     1.2943	H	1	noname	0.0623
38	H21     1.7804     2.3192    -2.3046	H	1	noname	0.0623
39	H22     3.3369     2.1435    -0.4295	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	9	2
2	4	2	1
3	2	6	1
4	2	7	1
5	3	9	1
6	3	12	1
7	3	34	1
8	4	5	1
9	4	8	1
10	4	18	1
11	5	9	1
12	5	19	1
13	5	20	1
14	6	10	1
15	6	23	1
16	6	24	1
17	7	11	1
18	7	21	1
19	7	22	1
20	8	25	1
21	8	26	1
22	8	27	1
23	10	31	1
24	10	32	1
25	10	33	1
26	11	28	1
27	11	29	1
28	11	30	1
29	12	13	2
30	12	14	1
31	13	15	1
32	13	35	1
33	14	16	2
34	14	36	1
35	15	17	2
36	15	37	1
37	16	17	1
38	16	38	1
39	17	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1