@<TRIPOS>MOLECULE
DB04582
40 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     6.0363     1.5057    -1.9414	O.2	1	noname	-0.2812
2	C1     5.1653     1.7775    -1.0870	C.2	1	noname	0.0856
3	N1     4.0944     2.6755    -1.1506	N.3	1	noname	0.0545
4	C2     4.9680     1.2227     0.3246	C.3	1	noname	0.1355
5	C3     3.7461     3.0290     0.0633	C.2	1	noname	0.0134
6	N2     4.2101     2.2023     0.9230	N.2	1	noname	-0.2310
7	C4     6.3231     1.1251     1.0282	C.3	1	noname	-0.0133
8	C5     4.3100    -0.1583     0.3504	C.3	1	noname	-0.0308
9	C6     3.0461     4.1952     0.3028	C.2	1	noname	0.0748
10	C7     6.9563     2.5155     1.1106	C.3	1	noname	-0.0600
11	C8     7.2424     0.1922     0.2374	C.3	1	noname	-0.0600
12	N3     2.3753     4.7884    -0.7391	N.2	1	noname	-0.2149
13	C9     3.2133     4.8682     1.5447	C.2	1	noname	0.0405
14	C10     1.9891     6.0906    -0.6971	C.2	1	noname	0.0538
15	C11     3.7557     4.2122     2.6436	C.2	1	noname	0.0973
16	C12     2.8158     6.2147     1.6323	C.2	1	noname	0.0259
17	C13     2.2373     6.8526     0.5099	C.2	1	noname	0.0074
18	C14     1.4042     6.6885    -1.8497	C.2	1	noname	-0.0098
19	O2     3.8956     4.8190     3.7274	O.2	1	noname	-0.2568
20	O3     4.1315     2.9196     2.5404	O.3	1	noname	-0.2172
21	C15     1.8512     8.2234     0.5883	C.2	1	noname	-0.0356
22	C16     1.0304     8.0573    -1.7560	C.2	1	noname	-0.0480
23	C17     1.2359     8.8058    -0.5586	C.2	1	noname	-0.0576
24	H1     3.6282     3.0269    -1.9748	H	1	noname	0.1387
25	H2     6.1825     0.7297     2.0342	H	1	noname	0.0327
26	H3     4.1612    -0.4706     1.3840	H	1	noname	0.0260
27	H4     3.3466    -0.1113    -0.1572	H	1	noname	0.0260
28	H5     4.9535    -0.8769    -0.1572	H	1	noname	0.0260
29	H6     7.0837     2.7954     2.1563	H	1	noname	0.0234
30	H7     7.9281     2.5021     0.6171	H	1	noname	0.0234
31	H8     6.3081     3.2397     0.6171	H	1	noname	0.0234
32	H9     7.8335    -0.4077     0.9293	H	1	noname	0.0234
33	H10     6.6404    -0.4649    -0.3903	H	1	noname	0.0234
34	H11     7.9083     0.7845    -0.3903	H	1	noname	0.0234
35	H12     2.9552     6.7610     2.5651	H	1	noname	0.0638
36	H13     1.2488     6.1211    -2.7672	H	1	noname	0.0645
37	H14     4.2399     2.5468     3.4183	H	1	noname	0.2216
38	H15     2.0206     8.8060     1.4938	H	1	noname	0.0629
39	H16     0.5768     8.5429    -2.6200	H	1	noname	0.0623
40	H17     0.9153     9.8469    -0.5192	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	1
6	4	7	1
7	4	8	1
8	5	9	1
9	5	6	2
10	7	10	1
11	7	11	1
12	9	12	2
13	9	13	1
14	12	14	1
15	13	15	1
16	13	16	2
17	14	17	1
18	14	18	2
19	15	19	2
20	15	20	1
21	16	17	1
22	17	21	2
23	18	22	1
24	21	23	1
25	22	23	2
26	3	24	1
27	7	25	1
28	8	26	1
29	8	27	1
30	8	28	1
31	10	29	1
32	10	30	1
33	10	31	1
34	11	32	1
35	11	33	1
36	11	34	1
37	16	35	1
38	18	36	1
39	20	37	1
40	21	38	1
41	22	39	1
42	23	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1