@<TRIPOS>MOLECULE
71587542
36 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -4.1175     0.2257     0.4337	O.3	1	noname	-0.3807
2	O2    -2.9684    -3.3054     1.9632	O.2	1	noname	-0.3007
3	O3    -3.1518     4.0782     0.0208	O.3	1	noname	-0.3892
4	C1    -1.7214    -0.4444     0.4067	C.3	1	noname	0.0083
5	C2    -3.0788    -0.2373    -0.4270	C.3	1	noname	0.1096
6	C3    -1.3999    -1.9084     0.8012	C.3	1	noname	0.0187
7	C4    -3.6734    -1.5584    -0.8941	C.2	1	noname	-0.0163
8	C5    -1.4968     0.1779     1.8068	C.3	1	noname	-0.0561
9	C6    -0.5544     0.0098    -0.4725	C.3	1	noname	-0.0561
10	C7    -2.9282     0.8301    -1.4533	C.2	1	noname	-0.0525
11	C8    -2.6408    -2.7062     0.9060	C.2	1	noname	0.0960
12	C9    -3.4706    -2.7042    -0.1922	C.2	1	noname	0.0316
13	C10    -4.6004    -1.6521    -2.0225	C.3	1	noname	-0.0403
14	C11    -2.6505     2.1454    -1.3114	C.2	1	noname	-0.0547
15	C12    -2.3948     2.8768    -0.0738	C.3	1	noname	0.0695
16	C13    -0.9180     3.2606     0.0283	C.3	1	noname	-0.0353
17	H1    -0.7453    -2.3515     0.0507	H	1	noname	0.0356
18	H2    -0.8415    -1.9360     1.7369	H	1	noname	0.0356
19	H3     0.3817    -0.1204     0.0705	H	1	noname	0.0237
20	H4    -0.6816     1.0611    -0.7305	H	1	noname	0.0237
21	H5    -0.5320    -0.5879    -1.3838	H	1	noname	0.0237
22	H6    -0.5080    -0.0984     2.1728	H	1	noname	0.0237
23	H7    -2.2559    -0.1932     2.4953	H	1	noname	0.0237
24	H8    -1.5683     1.2634     1.7377	H	1	noname	0.0237
25	H9    -3.0471     0.5534    -2.3960	H	1	noname	0.0607
26	H10    -3.9097    -3.5789    -0.4000	H	1	noname	0.0660
27	H11    -4.2729    -0.4334     1.1421	H	1	noname	0.2118
28	H12    -5.4875    -1.0538    -1.8147	H	1	noname	0.0277
29	H13    -4.8902    -2.6926    -2.1693	H	1	noname	0.0277
30	H14    -4.1140    -1.2798    -2.9241	H	1	noname	0.0277
31	H15    -2.5854     2.6962    -2.1574	H	1	noname	0.0600
32	H16    -2.6112     2.2765     0.7819	H	1	noname	0.0642
33	H17    -0.3037     2.3628    -0.0403	H	1	noname	0.0260
34	H18    -0.7359     3.7533     0.9834	H	1	noname	0.0260
35	H19    -0.6619     3.9392    -0.7853	H	1	noname	0.0260
36	H20    -4.1079     3.8651    -0.0098	H	1	noname	0.2108
@<TRIPOS>BOND
1	5	1	1
2	1	27	1
3	2	11	2
4	15	3	1
5	3	36	1
6	4	5	1
7	4	6	1
8	4	8	1
9	4	9	1
10	5	7	1
11	5	10	1
12	6	11	1
13	6	17	1
14	6	18	1
15	7	12	2
16	7	13	1
17	8	22	1
18	8	23	1
19	8	24	1
20	9	19	1
21	9	20	1
22	9	21	1
23	10	14	2
24	10	25	1
25	11	12	1
26	12	26	1
27	13	28	1
28	13	29	1
29	13	30	1
30	14	15	1
31	14	31	1
32	15	16	1
33	15	32	1
34	16	33	1
35	16	34	1
36	16	35	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1