@<TRIPOS>MOLECULE
50352613
38 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1    -6.1879     4.6669    -2.1019	Br	1	noname	-0.0490
2	C1    -4.7709     3.4714    -2.2080	C.2	1	noname	0.0419
3	C2    -4.7462     2.3055    -1.3926	C.2	1	noname	0.0563
4	C3    -3.7095     3.7028    -3.0917	C.2	1	noname	0.0451
5	C4    -5.9220     1.8067    -0.7716	C.2	1	noname	0.0175
6	C5    -3.5140     1.6135    -1.3997	C.2	1	noname	0.0846
7	S1    -2.5993     2.4096    -2.6883	S.3	1	noname	-0.1823
8	N1    -6.0530     0.5518    -0.3086	N.2	1	noname	-0.1583
9	N2    -7.1171     2.4352    -0.7536	N.3	1	noname	-0.0006
10	N3    -3.1745     0.5317    -0.6620	N.3	1	noname	-0.1096
11	N4    -7.3059     0.3663    -0.0490	N.2	1	noname	-0.1677
12	C6    -7.9909     1.4963    -0.3180	C.2	1	noname	-0.0063
13	C7    -1.9152    -0.0557    -0.8260	C.2	1	noname	0.1411
14	O1    -1.2177     0.1412    -1.8444	O.2	1	noname	-0.2699
15	C8    -1.4427    -0.9599     0.3267	C.3	1	noname	0.0866
16	N5    -0.1680    -1.4677    -0.0743	N.3	1	noname	-0.1143
17	C9    -0.1690    -2.7410    -0.6098	C.2	1	noname	0.1053
18	C10     1.0295    -0.7666    -0.0035	C.2	1	noname	-0.0079
19	O2    -1.2405    -3.3836    -0.6490	O.2	1	noname	-0.2759
20	C11     1.0129    -3.3388    -1.1161	C.2	1	noname	0.0594
21	N6     2.1775    -1.3277    -0.4774	N.3	1	noname	0.0258
22	C12     1.3668     0.5047     0.4785	C.2	1	noname	0.0590
23	C13     2.2087    -2.5836    -1.0348	C.2	1	noname	-0.0333
24	N7     3.1753    -0.5211    -0.3183	N.2	1	noname	-0.2485
25	C14     2.7374     0.6134     0.2601	C.2	1	noname	0.0770
26	C15     3.5639     1.7674     0.6017	C.3	1	noname	0.4347
27	F1     4.5392     1.3852     1.4863	F	1	noname	-0.1644
28	F2     4.1473     2.2644    -0.5351	F	1	noname	-0.1644
29	F3     2.7814     2.7363     1.1749	F	1	noname	-0.1644
30	H1    -3.7362     4.5354    -3.7947	H	1	noname	0.0752
31	H2    -7.3134     3.3925    -1.0087	H	1	noname	0.1553
32	H3    -3.8478     0.1698    -0.0019	H	1	noname	0.1379
33	H4    -9.0667     1.6282    -0.2030	H	1	noname	0.1033
34	H5    -1.2639    -0.3407     1.2058	H	1	noname	0.0537
35	H6    -2.1092    -1.8199     0.3922	H	1	noname	0.0537
36	H7     1.0025    -4.3385    -1.5504	H	1	noname	0.0689
37	H8     0.7065     1.2475     0.9261	H	1	noname	0.0677
38	H9     3.1584    -2.9711    -1.4034	H	1	noname	0.0815
@<TRIPOS>BOND
1	1	2	1
2	2	3	1
3	2	4	2
4	3	5	1
5	3	6	2
6	4	7	1
7	5	8	2
8	5	9	1
9	6	10	1
10	6	7	1
11	8	11	1
12	9	12	1
13	10	13	1
14	11	12	2
15	13	14	2
16	13	15	1
17	15	16	1
18	16	17	1
19	16	18	1
20	17	19	2
21	17	20	1
22	18	21	1
23	18	22	2
24	20	23	2
25	21	24	1
26	21	23	1
27	22	25	1
28	24	25	2
29	25	26	1
30	26	27	1
31	26	28	1
32	26	29	1
33	4	30	1
34	9	31	1
35	10	32	1
36	12	33	1
37	15	34	1
38	15	35	1
39	20	36	1
40	22	37	1
41	23	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1