@<TRIPOS>MOLECULE
50394867
38 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     3.8512     1.3638     0.1708	Br	1	noname	-0.0491
2	C1     2.0016     1.2122     0.1038	C.2	1	noname	-0.0058
3	C2     1.1725     2.3482     0.0876	C.2	1	noname	0.0341
4	C3     1.3693    -0.0436     0.0671	C.2	1	noname	0.0196
5	N1    -0.1800     2.1933     0.0381	N.2	1	noname	-0.2396
6	C4    -0.0590    -0.2197     0.0147	C.2	1	noname	0.0192
7	C5    -0.8604     0.9989     0.0004	C.2	1	noname	0.0651
8	C6    -0.4389    -1.6039    -0.0147	C.2	1	noname	0.0828
9	N2    -2.1958     1.4029    -0.0421	N.3	1	noname	0.0133
10	N3    -1.7438    -1.9884    -0.0651	N.2	1	noname	-0.2168
11	N4     0.5175    -2.6099     0.0075	N.2	1	noname	-0.2382
12	C7    -3.5114     1.0448    -0.0926	C.2	1	noname	-0.0101
13	C8    -2.1040    -3.3023    -0.0930	C.2	1	noname	0.0965
14	C9     0.1896    -3.9277    -0.0192	C.2	1	noname	0.0687
15	C10    -4.4871     2.0991    -0.1149	C.2	1	noname	0.0077
16	C11    -4.0135    -0.2821    -0.1256	C.2	1	noname	-0.0265
17	N5    -1.1297    -4.2448    -0.0694	N.2	1	noname	-0.2270
18	N6    -3.3956    -3.6558    -0.1426	N.3	1	noname	-0.0771
19	C12     1.2173    -4.9644     0.0051	C.3	1	noname	0.0696
20	N7    -5.8361     1.7684    -0.1663	N.2	1	noname	-0.2277
21	C13    -5.3919    -0.6242    -0.1781	C.2	1	noname	0.0028
22	C14    -6.2997     0.4669    -0.1976	C.2	1	noname	0.0326
23	O1    -7.6280     0.2310    -0.2472	O.3	1	noname	-0.2487
24	C15    -8.1409     0.1329     1.0733	C.3	1	noname	0.0440
25	H1     1.5820     3.3580     0.1137	H	1	noname	0.0851
26	H2     2.0161    -0.9209     0.0798	H	1	noname	0.0643
27	H3    -2.2220     2.4125    -0.0314	H	1	noname	0.1358
28	H4    -4.2035     3.1513    -0.0928	H	1	noname	0.0857
29	H5    -3.2890    -1.0963    -0.1094	H	1	noname	0.0641
30	H6    -4.1132    -2.9454    -0.1613	H	1	noname	0.1273
31	H7    -3.6514    -4.6327    -0.1613	H	1	noname	0.1273
32	H8     1.4610    -5.2103     1.0387	H	1	noname	0.0312
33	H9     0.8470    -5.8551    -0.5026	H	1	noname	0.0312
34	H10     2.1112    -4.6020    -0.5026	H	1	noname	0.0312
35	H11    -5.7319    -1.6596    -0.2021	H	1	noname	0.0667
36	H12    -8.2464    -0.9174     1.3450	H	1	noname	0.0535
37	H13    -7.4554     0.6204     1.7665	H	1	noname	0.0535
38	H14    -9.1146     0.6204     1.1220	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	4	6	2
6	5	7	2
7	6	8	1
8	6	7	1
9	7	9	1
10	8	10	2
11	8	11	1
12	9	12	1
13	10	13	1
14	11	14	2
15	12	15	2
16	12	16	1
17	13	17	2
18	13	18	1
19	14	19	1
20	14	17	1
21	15	20	1
22	16	21	2
23	20	22	2
24	21	22	1
25	22	23	1
26	23	24	1
27	3	25	1
28	4	26	1
29	9	27	1
30	15	28	1
31	16	29	1
32	18	30	1
33	18	31	1
34	19	32	1
35	19	33	1
36	19	34	1
37	21	35	1
38	24	36	1
39	24	37	1
40	24	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1