@<TRIPOS>MOLECULE
85754639
36 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.6302    -1.5003    -0.2259	O.2	1	noname	-0.2700
2	N1     2.0704     0.7651    -0.2016	N.3	1	noname	-0.1020
3	N2     0.1551     2.1788    -0.1057	N.2	1	noname	-0.2068
4	C1     3.4372     0.5232    -0.2934	C.2	1	noname	-0.0248
5	C2     1.4957     2.0270    -0.1807	C.2	1	noname	0.0554
6	C3    -0.1721    -0.1589     0.0782	C.2	1	noname	0.0286
7	C4     1.2210    -0.3157    -0.1208	C.2	1	noname	0.1099
8	C5     6.2474     0.0824    -0.5391	C.2	1	noname	-0.0510
9	C6    -0.7071     1.1571     0.0490	C.2	1	noname	0.0434
10	C7     4.3477     1.2109     0.5362	C.2	1	noname	-0.0286
11	C8     3.9734    -0.4349    -1.2054	C.2	1	noname	-0.0286
12	C9     7.7189    -0.0943    -0.7000	C.3	1	noname	0.0038
13	C10     5.7278     1.0847     0.3147	C.2	1	noname	-0.0551
14	C11     5.3448    -0.7311    -1.2530	C.2	1	noname	-0.0551
15	C12    -1.0506    -1.2326     0.3612	C.2	1	noname	-0.0007
16	C13     2.0723     3.3765    -0.2279	C.3	1	noname	-0.0107
17	C14    -2.0881     1.3936     0.2427	C.2	1	noname	-0.0053
18	C15    -2.3687    -0.9742     0.7761	C.2	1	noname	-0.0435
19	C16     8.2752     0.6915    -1.8952	C.3	1	noname	-0.0613
20	C17    -2.8990     0.3260     0.6668	C.2	1	noname	-0.0272
21	H1     3.9959     1.7795     1.3080	H	1	noname	0.0639
22	H2     3.3650    -0.9450    -1.8444	H	1	noname	0.0639
23	H3     7.9590    -1.1460    -0.8398	H	1	noname	0.0313
24	H4     8.2544     0.2319     0.1895	H	1	noname	0.0313
25	H5     6.3624     1.7106     0.8046	H	1	noname	0.0626
26	H6     5.7013    -1.4626    -1.8714	H	1	noname	0.0626
27	H7    -0.7276    -2.1981     0.3095	H	1	noname	0.0631
28	H8     3.1042     3.4750    -0.5209	H	1	noname	0.0306
29	H9     1.4530     4.0143    -0.8587	H	1	noname	0.0306
30	H10     1.9341     3.8091     0.7630	H	1	noname	0.0306
31	H11    -2.4951     2.3242     0.1102	H	1	noname	0.0645
32	H12    -2.9400    -1.7403     1.1636	H	1	noname	0.0622
33	H13     9.3505     0.5289    -1.9682	H	1	noname	0.0234
34	H14     7.7930     0.3496    -2.8110	H	1	noname	0.0234
35	H15     8.0772     1.7542    -1.7552	H	1	noname	0.0234
36	H16    -3.8783     0.4941     0.9106	H	1	noname	0.0623
@<TRIPOS>BOND
1	1	7	2
2	2	4	1
3	2	5	1
4	2	7	1
5	3	5	2
6	3	9	1
7	4	10	2
8	4	11	1
9	5	16	1
10	6	7	1
11	6	9	1
12	6	15	2
13	8	12	1
14	8	13	2
15	8	14	1
16	9	17	2
17	10	13	1
18	10	21	1
19	11	14	2
20	11	22	1
21	12	19	1
22	12	23	1
23	12	24	1
24	13	25	1
25	14	26	1
26	15	18	1
27	15	27	1
28	16	28	1
29	16	29	1
30	16	30	1
31	17	20	1
32	17	31	1
33	18	20	2
34	18	32	1
35	19	33	1
36	19	34	1
37	19	35	1
38	20	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1