@<TRIPOS>MOLECULE
DB04669
38 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1    -2.1326    -6.9433    -0.8962	Br	1	noname	-0.0508
2	C1    -2.3523    -5.2924    -0.0748	C.2	1	noname	-0.0148
3	C2    -1.2854    -4.3521    -0.0071	C.2	1	noname	-0.0092
4	C3    -3.5973    -4.9166     0.5134	C.2	1	noname	-0.0270
5	C4    -1.4832    -3.0745     0.6288	C.2	1	noname	-0.0214
6	C5    -3.8528    -3.6716     1.1493	C.2	1	noname	-0.0449
7	C6    -0.3925    -2.1664     0.6923	C.2	1	noname	0.0136
8	C7    -2.7749    -2.7437     1.1913	C.2	1	noname	-0.0325
9	N1     0.5586    -2.1390    -0.3162	N.2	1	noname	-0.1793
10	C8    -0.2553    -1.2828     1.7929	C.2	1	noname	0.0442
11	C9     1.6041    -1.2837    -0.2955	C.2	1	noname	0.2426
12	C10     0.8280    -0.3977     1.7337	C.2	1	noname	0.1925
13	N2     1.7179    -0.4314     0.7205	N.2	1	noname	0.0669
14	N3     2.6105    -1.1066    -1.1444	N.2	1	noname	-0.1188
15	N4     0.8851     0.5050     2.6722	N.3	1	noname	-0.0461
16	N5     2.7601     0.3063     0.5460	N.3	1	noname	0.1075
17	C11     3.3232    -0.1060    -0.5990	C.2	1	noname	-0.0033
18	C12     0.2887     1.7849     2.4673	C.3	1	noname	0.0303
19	C13     0.4621     2.7173     3.5713	C.2	1	noname	-0.0283
20	C14    -0.1644     3.9898     3.3849	C.2	1	noname	-0.0181
21	C15     1.2247     2.3402     4.7310	C.2	1	noname	-0.0181
22	C16     0.0004     4.9263     4.4404	C.2	1	noname	-0.0006
23	C17     1.3628     3.3043     5.7574	C.2	1	noname	-0.0006
24	N6     0.7427     4.5101     5.5269	N.2	1	noname	-0.2537
25	H1    -0.3193    -4.6097    -0.4411	H	1	noname	0.0641
26	H2    -4.4157    -5.6354     0.4739	H	1	noname	0.0634
27	H3    -4.8258    -3.4403     1.5826	H	1	noname	0.0623
28	H4    -2.9400    -1.7725     1.6577	H	1	noname	0.0629
29	H5    -0.9443    -1.2838     2.6376	H	1	noname	0.0724
30	H6     1.3668     0.2270     3.5153	H	1	noname	0.1340
31	H7     3.0666     1.0418     1.1667	H	1	noname	0.2110
32	H8     4.2336     0.3137    -1.0269	H	1	noname	0.1067
33	H9     0.8211     2.2178     1.6204	H	1	noname	0.0484
34	H10    -0.7825     1.5951     2.3983	H	1	noname	0.0484
35	H11    -0.7355     4.2324     2.4887	H	1	noname	0.0642
36	H12     1.6830     1.3561     4.8288	H	1	noname	0.0642
37	H13    -0.4275     5.9285     4.4174	H	1	noname	0.0839
38	H14     1.9183     3.1271     6.6783	H	1	noname	0.0839
@<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	1
7	5	8	2
8	6	8	1
9	7	9	2
10	7	10	1
11	9	11	1
12	10	12	2
13	11	13	2
14	11	14	1
15	12	15	1
16	12	13	1
17	13	16	1
18	14	17	2
19	15	18	1
20	16	17	1
21	18	19	1
22	19	20	2
23	19	21	1
24	20	22	1
25	21	23	2
26	22	24	2
27	23	24	1
28	3	25	1
29	4	26	1
30	6	27	1
31	8	28	1
32	10	29	1
33	15	30	1
34	16	31	1
35	17	32	1
36	18	33	1
37	18	34	1
38	20	35	1
39	21	36	1
40	22	37	1
41	23	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1