@<TRIPOS>MOLECULE
DB01048
39 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     6.0202    -2.2725    -0.7421	O.3	1	noname	-0.3956
2	C1     5.0591    -2.1020    -1.7734	C.3	1	noname	0.0495
3	C2     3.6616    -2.3897    -1.2209	C.3	1	noname	0.0021
4	C3     2.6912    -2.2176    -2.2621	C.2	1	noname	-0.0763
5	C4     3.2645    -1.2806    -0.2227	C.3	1	noname	-0.0219
6	C5     1.6114    -1.6199    -1.7584	C.2	1	noname	-0.0722
7	C6     1.7475    -1.4632    -0.3334	C.3	1	noname	0.0489
8	N1     0.8493    -0.5228     0.2781	N.3	1	noname	0.0224
9	C7     0.8813     0.8212     0.4745	C.2	1	noname	0.1215
10	C8    -0.3522    -0.9607     0.7057	C.2	1	noname	-0.0422
11	N2     1.8536     1.7703     0.2783	N.2	1	noname	-0.2628
12	C9    -0.3873     1.1595     0.9679	C.2	1	noname	-0.0266
13	N3    -1.1251     0.0579     1.1351	N.2	1	noname	-0.2283
14	C10     1.5659     3.0865     0.5290	C.2	1	noname	0.0787
15	C11    -0.6885     2.5177     1.2042	C.2	1	noname	0.0679
16	N4     0.3074     3.4280     0.9657	N.2	1	noname	-0.2747
17	N5     2.5004     4.0302     0.3505	N.3	1	noname	-0.0796
18	N6    -1.8955     2.9004     1.6426	N.3	1	noname	-0.0904
19	C12    -2.4793     3.7779     0.7059	C.3	1	noname	0.0129
20	C13    -3.8574     4.2148     1.2065	C.3	1	noname	-0.0359
21	C14    -3.7421     3.1379     0.1258	C.3	1	noname	-0.0359
22	H1     6.1627    -3.2095    -0.5891	H	1	noname	0.2100
23	H2     5.1052    -1.0467    -2.0423	H	1	noname	0.0569
24	H3     5.2918    -2.8645    -2.5167	H	1	noname	0.0569
25	H4     3.6422    -3.4085    -0.8340	H	1	noname	0.0370
26	H5     2.7655    -2.5063    -3.3106	H	1	noname	0.0577
27	H6     3.5879    -1.5617     0.7796	H	1	noname	0.0296
28	H7     3.5401    -0.3086    -0.6318	H	1	noname	0.0296
29	H8     0.7768    -1.3173    -2.3907	H	1	noname	0.0592
30	H9     1.3392    -2.2806     0.2610	H	1	noname	0.0555
31	H10    -0.6600    -2.0063     0.7043	H	1	noname	0.1016
32	H11     3.4741     3.7704     0.2833	H	1	noname	0.1273
33	H12     2.2311     5.0013     0.2833	H	1	noname	0.1273
34	H13    -2.2917     2.5859     2.5168	H	1	noname	0.1300
35	H14    -1.5739     4.2533     0.3287	H	1	noname	0.0468
36	H15    -4.1335     3.8596     2.1993	H	1	noname	0.0283
37	H16    -4.1957     5.1928     0.8640	H	1	noname	0.0283
38	H17    -4.0093     3.4515    -0.8834	H	1	noname	0.0283
39	H18    -3.9470     2.1182     0.4519	H	1	noname	0.0283
@<TRIPOS>BOND
1	1	2	1
2	3	2	1
3	3	4	1
4	3	5	1
5	4	6	2
6	5	7	1
7	6	7	1
8	7	8	1
9	8	9	1
10	8	10	1
11	9	11	2
12	9	12	1
13	10	13	2
14	11	14	1
15	12	15	2
16	12	13	1
17	14	16	2
18	14	17	1
19	15	18	1
20	15	16	1
21	18	19	1
22	19	20	1
23	19	21	1
24	20	21	1
25	1	22	1
26	2	23	1
27	2	24	1
28	3	25	1
29	4	26	1
30	5	27	1
31	5	28	1
32	6	29	1
33	7	30	1
34	10	31	1
35	17	32	1
36	17	33	1
37	18	34	1
38	19	35	1
39	20	36	1
40	20	37	1
41	21	38	1
42	21	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1