@<TRIPOS>MOLECULE
86280477
40 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.1558     0.9927     2.8225	O.3	1	noname	-0.2533
2	O2     3.6992    -1.3471     4.1407	O.3	1	noname	-0.2655
3	O3     0.6819     1.3999     1.7174	O.3	1	noname	-0.2655
4	C1    -0.7829    -2.9502     3.2571	C.3	1	noname	0.0069
5	C2     0.2458    -1.9204     3.1436	C.2	1	noname	-0.0504
6	C3    -1.5968    -2.7196     4.5319	C.3	1	noname	-0.0521
7	C4    -0.0298    -0.7334     2.4749	C.2	1	noname	-0.0377
8	C5     1.5009    -2.1269     3.7042	C.2	1	noname	-0.0377
9	C6     2.2046     0.0405     2.9275	C.2	1	noname	0.0400
10	C7     2.4803    -1.1465     3.5962	C.2	1	noname	0.0319
11	C8     0.9496     0.2470     2.3668	C.2	1	noname	0.0319
12	C9    -2.6749    -3.7988     4.6509	C.3	1	noname	-0.0651
13	C10     3.0674     1.8744     3.9321	C.3	1	noname	0.0742
14	C11     4.0750     2.8830     3.8210	C.2	1	noname	-0.0695
15	C12     4.5485    -1.9653     3.1852	C.3	1	noname	0.0424
16	C13     1.0100     1.2562     0.3433	C.3	1	noname	0.0424
17	C14     4.1884     3.8941     4.8258	C.3	1	noname	-0.0419
18	C15     4.9065     2.8807     2.7830	C.2	1	noname	-0.0827
19	H1    -0.3111    -3.9319     3.2998	H	1	noname	0.0316
20	H2    -1.4428    -2.9016     2.3909	H	1	noname	0.0316
21	H3    -0.9369    -2.7682     5.3981	H	1	noname	0.0267
22	H4    -2.0686    -1.7379     4.4892	H	1	noname	0.0267
23	H5    -0.9508    -0.5818     2.0635	H	1	noname	0.0654
24	H6     1.7031    -2.9980     4.1950	H	1	noname	0.0654
25	H7    -3.2547    -3.6345     5.5591	H	1	noname	0.0230
26	H8    -2.2031    -4.7805     4.6936	H	1	noname	0.0230
27	H9    -3.3348    -3.7502     3.7847	H	1	noname	0.0230
28	H10     3.2153     1.3132     4.8548	H	1	noname	0.0619
29	H11     2.0836     2.3435     3.9459	H	1	noname	0.0619
30	H12     5.5327    -2.1273     3.6249	H	1	noname	0.0535
31	H13     4.1222    -2.9228     2.8859	H	1	noname	0.0535
32	H14     4.6425    -1.3204     2.3116	H	1	noname	0.0535
33	H15     0.7938     2.1870    -0.1811	H	1	noname	0.0535
34	H16     0.4180     0.4496    -0.0892	H	1	noname	0.0535
35	H17     2.0699     1.0218     0.2454	H	1	noname	0.0535
36	H18     4.3886     3.4271     5.7902	H	1	noname	0.0277
37	H19     3.2569     4.4574     4.8813	H	1	noname	0.0277
38	H20     5.0063     4.5685     4.5720	H	1	noname	0.0277
39	H21     5.6041     3.5790     2.7060	H	1	noname	0.0538
40	H22     4.8280     2.1808     2.0873	H	1	noname	0.0538
@<TRIPOS>BOND
1	1	9	1
2	1	13	1
3	2	10	1
4	2	15	1
5	3	11	1
6	3	16	1
7	4	5	1
8	4	6	1
9	4	19	1
10	4	20	1
11	5	7	2
12	5	8	1
13	6	12	1
14	6	21	1
15	6	22	1
16	7	11	1
17	7	23	1
18	8	10	2
19	8	24	1
20	9	10	1
21	9	11	2
22	12	25	1
23	12	26	1
24	12	27	1
25	13	14	1
26	13	28	1
27	13	29	1
28	14	17	1
29	14	18	2
30	15	30	1
31	15	31	1
32	15	32	1
33	16	33	1
34	16	34	1
35	16	35	1
36	17	36	1
37	17	37	1
38	17	38	1
39	18	39	1
40	18	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1