@<TRIPOS>MOLECULE
71587541
36 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     0.0030     1.4361     1.3717	O.3	1	noname	-0.3807
2	O2     1.0098     0.8136    -3.5995	O.2	1	noname	-0.3007
3	O3     1.9159     1.8801     3.1109	O.3	1	noname	-0.3892
4	C1     0.8008     2.4342    -0.4991	C.3	1	noname	0.0083
5	C2     0.7645     1.0386     0.2315	C.3	1	noname	0.1096
6	C3     0.4883     2.4183    -2.0036	C.3	1	noname	0.0187
7	C4     0.0275    -0.0524    -0.4561	C.2	1	noname	-0.0163
8	C5     2.1609     3.0957    -0.2676	C.3	1	noname	-0.0561
9	C6    -0.2586     3.3415     0.1295	C.3	1	noname	-0.0561
10	C7     2.1881     0.6449     0.3626	C.2	1	noname	-0.0525
11	C8     0.4559     1.0413    -2.5098	C.2	1	noname	0.0960
12	C9    -0.1031    -0.0219    -1.8053	C.2	1	noname	0.0316
13	C10    -0.5246    -1.1863     0.2924	C.3	1	noname	-0.0403
14	C11     2.9065     0.4479     1.4818	C.2	1	noname	-0.0547
15	C12     2.4379     0.5844     2.8401	C.3	1	noname	0.0695
16	C13     3.5844     0.2840     3.8077	C.3	1	noname	-0.0353
17	H1    -0.4772     2.8928    -2.1791	H	1	noname	0.0356
18	H2     1.1808     3.0307    -2.5811	H	1	noname	0.0356
19	H3    -0.2459     4.3123    -0.3659	H	1	noname	0.0237
20	H4    -1.2423     2.8867     0.0124	H	1	noname	0.0237
21	H5    -0.0426     3.4719     1.1899	H	1	noname	0.0237
22	H6     2.1860     4.0611    -0.7730	H	1	noname	0.0237
23	H7     2.3171     3.2410     0.8013	H	1	noname	0.0237
24	H8     2.9485     2.4563    -0.6663	H	1	noname	0.0237
25	H9     2.7073     0.4866    -0.4859	H	1	noname	0.0607
26	H10    -0.5641    -0.7217    -2.3374	H	1	noname	0.0660
27	H11    -0.1251     0.6657     1.9637	H	1	noname	0.2118
28	H12    -1.2432    -0.8219     1.0264	H	1	noname	0.0277
29	H13    -1.0231    -1.8682    -0.3966	H	1	noname	0.0277
30	H14     0.2821    -1.7117     0.8035	H	1	noname	0.0277
31	H15     3.8490     0.1540     1.3879	H	1	noname	0.0600
32	H16     1.5960    -0.0929     2.9837	H	1	noname	0.0642
33	H17     3.9843    -0.7085     3.6003	H	1	noname	0.0260
34	H18     3.2139     0.3197     4.8322	H	1	noname	0.0260
35	H19     4.3717     1.0269     3.6800	H	1	noname	0.0260
36	H20     1.6122     1.9220     4.0418	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