@<TRIPOS>MOLECULE
DB07039
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1    -4.7973     1.5097    -0.5293	I	1	noname	-0.0428
2	C1    -2.7694     1.4576    -0.8246	C.2	1	noname	0.0237
3	C2    -2.1695     0.3090    -1.3275	C.2	1	noname	0.0168
4	C3    -1.9941     2.5709    -0.5218	C.2	1	noname	0.0014
5	C4    -2.8901    -0.7259    -1.6089	C.1	1	noname	0.0665
6	C5    -0.7945     0.2736    -1.5277	C.2	1	noname	-0.0035
7	C6    -0.6191     2.5356    -0.7220	C.2	1	noname	-0.0046
8	N1    -3.5304    -1.6454    -1.8590	N.1	1	noname	-0.1827
9	C7    -0.0193     1.3869    -1.2250	C.2	1	noname	-0.0206
10	N2     0.1283     3.6088    -0.4302	N.3	1	noname	-0.1301
11	C8    -0.2489     4.4415     0.5496	C.2	1	noname	0.1466
12	O1    -1.2978     4.2171     1.1914	O.2	1	noname	-0.2637
13	C9     0.5654     5.6109     0.8676	C.3	1	noname	0.1587
14	O2     0.6596     6.4473    -0.2761	O.3	1	noname	-0.3783
15	C10    -0.0835     6.3874     2.0152	C.3	1	noname	0.0905
16	C11     1.9660     5.1587     1.2855	C.3	1	noname	-0.0251
17	O3    -1.3834     6.8071     1.6273	O.3	1	noname	-0.2717
18	C12    -1.9559     7.4922     2.6399	C.2	1	noname	0.0117
19	C13    -3.2390     8.0063     2.4932	C.2	1	noname	-0.0166
20	C14    -1.2623     7.6836     3.8292	C.2	1	noname	-0.0166
21	C15    -3.8284     8.7117     3.5358	C.2	1	noname	-0.0069
22	C16    -1.8517     8.3890     4.8718	C.2	1	noname	-0.0069
23	C17    -3.1348     8.9031     4.7251	C.2	1	noname	-0.0181
24	C18    -3.6827     9.5588     5.6942	C.1	1	noname	0.0566
25	N3    -4.1696    10.1414     6.5553	N.1	1	noname	-0.1844
26	H1    -2.4645     3.4716    -0.1275	H	1	noname	0.0650
27	H2    -0.3241    -0.6271    -1.9221	H	1	noname	0.0637
28	H3     1.0590     1.3592    -1.3820	H	1	noname	0.0639
29	H4     0.9758     3.7902    -0.9487	H	1	noname	0.1372
30	H5     0.7246     5.9043    -1.0651	H	1	noname	0.2116
31	H6    -0.2361     5.6979     2.8455	H	1	noname	0.0607
32	H7     0.4853     7.3049     2.1662	H	1	noname	0.0607
33	H8     2.0315     5.1376     2.3734	H	1	noname	0.0266
34	H9     2.1588     4.1613     0.8905	H	1	noname	0.0266
35	H10     2.7056     5.8551     0.8905	H	1	noname	0.0266
36	H11    -3.7829     7.8562     1.5606	H	1	noname	0.0650
37	H12    -0.2561     7.2804     3.9442	H	1	noname	0.0650
38	H13    -4.8346     9.1148     3.4208	H	1	noname	0.0637
39	H14    -1.3078     8.5390     5.8044	H	1	noname	0.0637
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	6	1
6	4	7	2
7	5	8	3
8	6	9	2
9	7	10	1
10	7	9	1
11	10	11	1
12	11	12	2
13	13	11	1
14	13	14	1
15	13	15	1
16	13	16	1
17	15	17	1
18	17	18	1
19	18	19	2
20	18	20	1
21	19	21	1
22	20	22	2
23	21	23	2
24	22	23	1
25	23	24	1
26	24	25	3
27	4	26	1
28	6	27	1
29	9	28	1
30	10	29	1
31	14	30	1
32	15	31	1
33	15	32	1
34	16	33	1
35	16	34	1
36	16	35	1
37	19	36	1
38	20	37	1
39	21	38	1
40	22	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1