@<TRIPOS>MOLECULE
50315446
36 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     1.5477    -3.3951    -1.2113	Br	1	noname	-0.0508
2	C1     1.6686    -1.5478    -1.0658	C.2	1	noname	-0.0152
3	C2     0.4853    -0.7910    -0.7926	C.2	1	noname	-0.0119
4	C3     2.9443    -0.9168    -1.2299	C.2	1	noname	-0.0249
5	C4     0.6404     0.6259    -0.6919	C.2	1	noname	-0.0224
6	C5     3.0942     0.4952    -1.1271	C.2	1	noname	-0.0376
7	C6     1.9107     1.2345    -0.8542	C.2	1	noname	-0.0919
8	C7    -0.2487     1.6749    -0.4466	C.2	1	noname	-0.0257
9	N1     1.8161     2.5571    -0.7085	N.3	1	noname	-0.0709
10	C8     0.5319     2.8405    -0.4565	C.2	1	noname	-0.0933
11	C9    -1.6058     1.6193    -0.1673	C.2	1	noname	0.0268
12	C10     0.0127     4.1849    -0.2228	C.3	1	noname	0.0097
13	C11    -2.4687     2.6477    -0.2129	C.2	1	noname	0.0599
14	O1    -2.1171     3.8746    -0.6551	O.3	1	noname	-0.1810
15	C12    -3.7771     2.5029     0.3690	C.2	1	noname	0.1082
16	C13    -3.0171     4.6711    -0.0669	C.2	1	noname	0.0608
17	O2    -4.4621     1.4894     0.6258	O.2	1	noname	-0.2792
18	C14    -4.0409     3.9111     0.5597	C.2	1	noname	0.0287
19	C15    -3.0660     6.0938    -0.1446	C.2	1	noname	0.0030
20	C16    -5.1775     4.5220     1.1585	C.2	1	noname	0.0574
21	C17    -4.2449     6.7039     0.3733	C.2	1	noname	0.0353
22	O3    -6.1089     3.8061     1.8238	O.3	1	noname	-0.2747
23	C18    -5.2723     5.9381     1.0124	C.2	1	noname	0.0003
24	O4    -4.3973     8.0403     0.2585	O.3	1	noname	-0.2805
25	H1    -0.4858    -1.2700    -0.6674	H	1	noname	0.0641
26	H2     3.8233    -1.5267    -1.4384	H	1	noname	0.0635
27	H3     4.0611     0.9830    -1.2504	H	1	noname	0.0642
28	H4     2.5749     3.2202    -0.7763	H	1	noname	0.1524
29	H5    -2.0419     0.6623     0.1194	H	1	noname	0.0658
30	H6    -0.0572     4.3660     0.8497	H	1	noname	0.0293
31	H7     0.6841     4.9168    -0.6719	H	1	noname	0.0293
32	H8    -0.9763     4.2755    -0.6719	H	1	noname	0.0293
33	H9    -2.2525     6.6790    -0.5735	H	1	noname	0.0678
34	H10    -5.9760     3.9082     2.7691	H	1	noname	0.2182
35	H11    -6.1539     6.4491     1.3996	H	1	noname	0.0677
36	H12    -4.4421     8.4336     1.1331	H	1	noname	0.2181
@<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	5	8	1
8	6	7	1
9	7	9	1
10	8	10	2
11	8	11	1
12	9	10	1
13	10	12	1
14	11	13	2
15	13	14	1
16	13	15	1
17	14	16	1
18	15	17	2
19	15	18	1
20	16	19	1
21	16	18	2
22	18	20	1
23	19	21	2
24	20	22	1
25	20	23	2
26	21	24	1
27	21	23	1
28	3	25	1
29	4	26	1
30	6	27	1
31	9	28	1
32	11	29	1
33	12	30	1
34	12	31	1
35	12	32	1
36	19	33	1
37	22	34	1
38	23	35	1
39	24	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1