@<TRIPOS>MOLECULE
59776303
40 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.4400    -3.0871     3.6456	O.2	1	noname	-0.2965
2	O2    -4.4151     3.2714     1.8009	O.3	1	noname	-0.2140
3	O3    -4.2633     1.0298     1.9579	O.2	1	noname	-0.2496
4	O4    -1.1513    -4.9446     8.8767	O.2	1	noname	-0.2901
5	O5    -1.0574    -8.2494     5.8320	O.2	1	noname	-0.2901
6	N1    -0.7938    -3.2610     3.7597	N.3	1	noname	-0.0801
7	N2    -0.6290    -6.0128     6.7400	N.3	1	noname	0.0777
8	N3    -4.6496     2.9173     4.6908	N.3	1	noname	-0.3194
9	C1    -2.3357     0.1400     3.5607	C.3	1	noname	-0.0501
10	C2    -2.0814    -1.2646     4.1116	C.3	1	noname	-0.0401
11	C3    -3.3889     0.8420     4.4203	C.3	1	noname	-0.0283
12	C4    -1.0282    -1.9666     3.2520	C.3	1	noname	0.0027
13	C5    -3.6432     2.2465     3.8694	C.3	1	noname	0.0912
14	C6     0.5934    -4.5891     5.2414	C.3	1	noname	0.0350
15	C7    -0.7839    -5.0637     5.7089	C.3	1	noname	0.0225
16	C8     0.4330    -3.6063     4.1736	C.2	1	noname	0.0378
17	C9    -4.1230     2.1503     2.4939	C.2	1	noname	0.1437
18	C10    -0.5541    -5.7931     8.1796	C.2	1	noname	0.0610
19	C11    -0.5025    -7.4689     6.6354	C.2	1	noname	0.0610
20	C12     0.3789    -6.7987     8.5897	C.2	1	noname	0.0627
21	C13     0.4145    -7.7672     7.6834	C.2	1	noname	0.0627
22	H1    -2.6939     0.0681     2.5338	H	1	noname	0.0268
23	H2    -1.4083     0.7123     3.5828	H	1	noname	0.0268
24	H3    -3.0087    -1.8370     4.0895	H	1	noname	0.0279
25	H4    -1.7231    -1.1927     5.1386	H	1	noname	0.0279
26	H5    -4.3162     0.2696     4.3982	H	1	noname	0.0288
27	H6    -3.0306     0.9138     5.4473	H	1	noname	0.0288
28	H7    -1.3864    -2.0384     2.2251	H	1	noname	0.0432
29	H8    -0.1008    -1.3942     3.2741	H	1	noname	0.0432
30	H9    -2.7158     2.8189     3.8915	H	1	noname	0.0571
31	H10     1.1240    -4.1338     6.0776	H	1	noname	0.0374
32	H11     1.1639    -5.4401     4.8692	H	1	noname	0.0374
33	H12    -1.5206    -3.9014     3.8093	H	1	noname	0.1309
34	H13    -1.3544    -4.2128     6.0810	H	1	noname	0.0446
35	H14    -1.3144    -5.5191     4.8726	H	1	noname	0.0446
36	H15    -4.8195     3.8555     4.3228	H	1	noname	0.1191
37	H16    -5.5191     2.3806     4.6701	H	1	noname	0.1191
38	H17     0.9151    -6.7751     9.4215	H	1	noname	0.0676
39	H18     0.9892    -8.5721     7.7287	H	1	noname	0.0676
40	H19    -4.3083     3.2872     0.8269	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	16	2
2	2	17	1
3	2	40	1
4	3	17	2
5	4	18	2
6	5	19	2
7	6	12	1
8	6	16	1
9	6	33	1
10	7	15	1
11	7	18	1
12	7	19	1
13	13	8	1
14	8	36	1
15	8	37	1
16	9	10	1
17	9	11	1
18	9	22	1
19	9	23	1
20	10	12	1
21	10	24	1
22	10	25	1
23	11	13	1
24	11	26	1
25	11	27	1
26	12	28	1
27	12	29	1
28	13	17	1
29	13	30	1
30	14	15	1
31	14	16	1
32	14	31	1
33	14	32	1
34	15	34	1
35	15	35	1
36	18	20	1
37	19	21	1
38	20	21	2
39	20	38	1
40	21	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1