@<TRIPOS>MOLECULE
DB00980
40 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     6.2497     0.2524    -2.6722	O.2	1	noname	-0.2970
2	C1     5.0261     0.5060    -2.6416	C.2	1	noname	0.0371
3	N1     4.2482    -0.0577    -1.7073	N.3	1	noname	-0.0805
4	C2     4.4445     1.4163    -3.6237	C.3	1	noname	0.0183
5	C3     2.8680     0.2284    -1.6728	C.3	1	noname	0.0032
6	C4     5.1095     2.7889    -3.5034	C.3	1	noname	-0.0571
7	C5     2.2170    -0.5377    -0.5194	C.3	1	noname	-0.0332
8	C6     0.7098    -0.2253    -0.4817	C.3	1	noname	-0.0140
9	C7    -0.0142    -0.9150     0.5960	C.2	1	noname	-0.0486
10	C8     0.4357     1.2502    -0.1495	C.3	1	noname	-0.0422
11	C9    -0.2568    -2.3015     0.7608	C.2	1	noname	-0.0217
12	C10    -0.5801    -0.0503     1.5379	C.2	1	noname	-0.0634
13	C11    -0.2801     1.3295     1.2191	C.3	1	noname	0.0054
14	C12    -1.0523    -2.7486     1.8301	C.2	1	noname	-0.0100
15	C13     0.1746    -3.4166    -0.0667	C.3	1	noname	0.0330
16	C14    -1.3658    -0.4908     2.6392	C.2	1	noname	-0.0598
17	O2    -1.2418    -4.0877     1.8005	O.3	1	noname	-0.2755
18	C15    -1.6213    -1.8717     2.7940	C.2	1	noname	-0.0326
19	C16    -0.3239    -4.5780     0.8096	C.3	1	noname	0.0575
20	H1     4.6902    -0.6812    -1.0471	H	1	noname	0.1309
21	H2     4.7044     1.0090    -4.6008	H	1	noname	0.0358
22	H3     3.3978     1.5319    -3.3423	H	1	noname	0.0358
23	H4     2.7996     1.2941    -1.4542	H	1	noname	0.0433
24	H5     2.4688    -0.1627    -2.6086	H	1	noname	0.0433
25	H6     5.2323     3.0422    -2.4504	H	1	noname	0.0235
26	H7     6.0860     2.7632    -3.9871	H	1	noname	0.0235
27	H8     4.4842     3.5393    -3.9871	H	1	noname	0.0235
28	H9     2.3150    -1.5978    -0.7536	H	1	noname	0.0286
29	H10     2.6458    -0.1410     0.4008	H	1	noname	0.0286
30	H11     0.3489    -0.5608    -1.4540	H	1	noname	0.0353
31	H12     1.4062     1.7319    -0.0302	H	1	noname	0.0276
32	H13    -0.2663     1.6168    -0.8984	H	1	noname	0.0276
33	H14     0.4286     1.6813     1.9687	H	1	noname	0.0316
34	H15    -1.2346     1.8398     1.0895	H	1	noname	0.0316
35	H16    -0.3930    -3.3889    -0.9968	H	1	noname	0.0340
36	H17     1.2643    -3.4184    -0.0930	H	1	noname	0.0340
37	H18    -1.7684     0.2232     3.3577	H	1	noname	0.0626
38	H19    -2.2292    -2.2434     3.6188	H	1	noname	0.0650
39	H20    -0.9086    -5.2461     0.1773	H	1	noname	0.0575
40	H21     0.5284    -4.9639     1.3688	H	1	noname	0.0575
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	1
6	5	7	1
7	8	7	1
8	8	9	1
9	8	10	1
10	9	11	2
11	9	12	1
12	10	13	1
13	11	14	1
14	11	15	1
15	12	16	2
16	12	13	1
17	14	17	1
18	14	18	2
19	15	19	1
20	16	18	1
21	17	19	1
22	3	20	1
23	4	21	1
24	4	22	1
25	5	23	1
26	5	24	1
27	6	25	1
28	6	26	1
29	6	27	1
30	7	28	1
31	7	29	1
32	8	30	1
33	10	31	1
34	10	32	1
35	13	33	1
36	13	34	1
37	15	35	1
38	15	36	1
39	16	37	1
40	18	38	1
41	19	39	1
42	19	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1