@<TRIPOS>MOLECULE
90479623
39 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -2.2707    -1.5865     0.9760	O.2	1	noname	-0.2709
2	N1    -0.8282     0.3067     2.7503	N.3	1	noname	-0.2954
3	N2    -0.7614    -0.8879    -0.5072	N.3	1	noname	-0.1381
4	C1    -1.5028     0.5464     1.4686	C.3	1	noname	0.0728
5	C2    -0.8529     1.5301     3.5504	C.3	1	noname	-0.0041
6	C3    -1.5180    -0.7615     3.4719	C.3	1	noname	-0.0041
7	C4     0.2620    -0.1420    -1.0790	C.2	1	noname	-0.0368
8	C5    -1.5010    -0.6695     0.6246	C.2	1	noname	0.1363
9	C6     1.3263     0.4147    -0.3074	C.2	1	noname	-0.0366
10	C7     0.2862     0.0626    -2.4994	C.2	1	noname	-0.0366
11	C8    -0.1309     2.6479     2.7953	C.3	1	noname	-0.0524
12	C9    -0.8150    -1.0113     4.8076	C.3	1	noname	-0.0524
13	C10     2.0837     1.4697    -0.8642	C.2	1	noname	-0.0703
14	C11     1.2239     0.9481    -3.0700	C.2	1	noname	-0.0703
15	C12     1.7362    -0.1469     1.0271	C.3	1	noname	0.0053
16	C13    -0.6662    -0.5932    -3.4124	C.3	1	noname	0.0053
17	C14     2.0549     1.7162    -2.2410	C.2	1	noname	-0.0662
18	H1    -2.5305     0.8599     1.6520	H	1	noname	0.0527
19	H2    -0.9370     1.3462     0.9908	H	1	noname	0.0527
20	H3    -2.5517    -0.4677     3.6547	H	1	noname	0.0427
21	H4    -1.4996    -1.6736     2.8754	H	1	noname	0.0427
22	H5    -1.8865     1.8239     3.7332	H	1	noname	0.0427
23	H6    -0.3520     1.3521     4.5020	H	1	noname	0.0427
24	H7    -1.0749    -1.6529    -1.0196	H	1	noname	0.1371
25	H8    -0.1494     3.5601     3.3918	H	1	noname	0.0243
26	H9    -0.6318     2.8259     1.8437	H	1	noname	0.0243
27	H10     0.9027     2.3542     2.6125	H	1	noname	0.0243
28	H11    -1.3293    -1.8076     5.3455	H	1	noname	0.0243
29	H12    -0.8334    -0.0992     5.4041	H	1	noname	0.0243
30	H13     0.2186    -1.3050     4.6248	H	1	noname	0.0243
31	H14     2.6609     2.0841    -0.2584	H	1	noname	0.0625
32	H15     1.3014     1.1117    -4.0777	H	1	noname	0.0625
33	H16     2.5651     0.4366     1.4277	H	1	noname	0.0280
34	H17     0.8926    -0.1000     1.7157	H	1	noname	0.0280
35	H18     2.0479    -1.1842     0.9045	H	1	noname	0.0280
36	H19    -1.6826    -0.3014    -3.1482	H	1	noname	0.0280
37	H20    -0.5651    -1.6752    -3.3271	H	1	noname	0.0280
38	H21    -0.4555    -0.2884    -4.4375	H	1	noname	0.0280
39	H22     2.6504     2.4609    -2.6322	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	8	2
2	2	4	1
3	2	5	1
4	2	6	1
5	3	7	1
6	3	8	1
7	3	24	1
8	4	8	1
9	4	18	1
10	4	19	1
11	5	11	1
12	5	22	1
13	5	23	1
14	6	12	1
15	6	20	1
16	6	21	1
17	7	9	2
18	7	10	1
19	9	13	1
20	9	15	1
21	10	14	2
22	10	16	1
23	11	25	1
24	11	26	1
25	11	27	1
26	12	28	1
27	12	29	1
28	12	30	1
29	13	17	2
30	13	31	1
31	14	17	1
32	14	32	1
33	15	33	1
34	15	34	1
35	15	35	1
36	16	36	1
37	16	37	1
38	16	38	1
39	17	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1