@<TRIPOS>MOLECULE
50352609
37 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     4.2304    -6.6391     4.7787	Br	1	noname	-0.0490
2	C1     3.9975    -4.9649     4.0097	C.2	1	noname	0.0419
3	C2     3.5341    -4.8495     2.6800	C.2	1	noname	0.0563
4	C3     4.2815    -3.7979     4.7473	C.2	1	noname	0.0451
5	C4     3.6038    -5.9573     1.7883	C.2	1	noname	0.0175
6	C5     3.2706    -3.5379     2.2620	C.2	1	noname	0.0846
7	S1     3.8587    -2.5353     3.5941	S.3	1	noname	-0.1823
8	N1     3.5628    -5.8755     0.4525	N.2	1	noname	-0.1583
9	N2     3.8626    -7.2345     2.0876	N.3	1	noname	-0.0006
10	N3     2.7271    -3.1230     1.0916	N.3	1	noname	-0.1096
11	N4     3.7547    -7.0591    -0.0573	N.2	1	noname	-0.1677
12	C6     3.9389    -7.9164     0.9346	C.2	1	noname	-0.0063
13	C7     2.5561    -1.7516     0.8273	C.2	1	noname	0.1410
14	O1     3.1073    -0.8715     1.5230	O.2	1	noname	-0.2699
15	C8     1.6557    -1.3977    -0.3616	C.3	1	noname	0.0854
16	N5     1.6286     0.0384    -0.4402	N.3	1	noname	-0.1248
17	C9     2.4967     0.5140    -1.4006	C.2	1	noname	0.0952
18	C10     0.8816     0.8981     0.3792	C.2	1	noname	0.0069
19	O2     3.1000    -0.2979    -2.1350	O.2	1	noname	-0.2785
20	C11     2.7191     1.8988    -1.5726	C.2	1	noname	0.0488
21	C12     1.0867     2.3295     0.2125	C.2	1	noname	0.0154
22	C13    -0.0597     0.4361     1.3671	C.2	1	noname	0.0018
23	C14     2.0113     2.8007    -0.7533	C.2	1	noname	0.0028
24	C15     0.3710     3.2652     0.9949	C.2	1	noname	0.0123
25	C16    -0.7497     1.4096     2.1271	C.2	1	noname	0.0011
26	N6    -0.5091     2.7455     1.9077	N.2	1	noname	-0.2527
27	H1     4.6627    -3.8494     5.7671	H	1	noname	0.0752
28	H2     3.9794    -7.6150     3.0159	H	1	noname	0.1553
29	H3     2.4524    -3.8286     0.4232	H	1	noname	0.1379
30	H4     4.1198    -8.9854     0.8227	H	1	noname	0.1033
31	H5     2.1383    -1.7463    -1.2747	H	1	noname	0.0536
32	H6     0.6384    -1.7120    -0.1286	H	1	noname	0.0536
33	H7     3.4219     2.2637    -2.3217	H	1	noname	0.0675
34	H8    -0.2454    -0.6247     1.5355	H	1	noname	0.0655
35	H9     2.1803     3.8714    -0.8675	H	1	noname	0.0631
36	H10     0.4930     4.3440     0.8982	H	1	noname	0.0846
37	H11    -1.4748     1.1273     2.8904	H	1	noname	0.0839
@<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	2
23	18	22	1
24	20	23	2
25	21	24	1
26	21	23	1
27	22	25	2
28	24	26	2
29	25	26	1
30	4	27	1
31	9	28	1
32	10	29	1
33	12	30	1
34	15	31	1
35	15	32	1
36	20	33	1
37	22	34	1
38	23	35	1
39	24	36	1
40	25	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1