@<TRIPOS>MOLECULE
90662984
36 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -3.1362    -3.9650     3.0838	S.3	1	noname	-0.0635
2	P1     3.2632   -10.8605     8.4670	P	1	noname	0.0217
3	O1     0.8227    -9.1991     5.3871	O.3	1	noname	-0.3482
4	O2     2.2686    -9.6114     8.5069	O.3	1	noname	-0.1473
5	O3     2.7536   -11.9174     7.3400	O.3	1	noname	-0.1513
6	O4    -0.1120    -8.0456     8.7194	O.3	1	noname	-0.3856
7	O5     4.6815   -10.3763     8.1126	O.3	1	noname	-0.1633
8	O6     3.3717   -11.4852     9.7599	O.2	1	noname	-0.1948
9	N1    -0.5647    -7.2737     5.6723	N.3	1	noname	0.0225
10	N2    -2.4975    -6.2250     5.2999	N.2	1	noname	-0.2115
11	N3     0.7429    -6.1679     3.8917	N.2	1	noname	-0.2114
12	N4    -0.5279    -4.5793     2.6889	N.2	1	noname	-0.2276
13	C1     1.1066    -9.9062     7.7326	C.3	1	noname	0.1318
14	C2     1.5884   -10.0514     6.2538	C.3	1	noname	0.1143
15	C3     0.0150    -8.8714     7.5618	C.3	1	noname	0.1271
16	C4     0.4390    -8.1184     6.2772	C.3	1	noname	0.1590
17	C5     1.8494   -11.5563     6.2142	C.3	1	noname	0.0915
18	C6    -0.3688    -6.4374     4.6412	C.2	1	noname	0.1246
19	C7    -1.8557    -7.1384     6.0549	C.2	1	noname	-0.0345
20	C8    -1.5904    -5.7880     4.4349	C.2	1	noname	0.0651
21	C9    -1.6666    -4.8171     3.4110	C.2	1	noname	0.0789
22	C10     0.6667    -5.2246     2.9001	C.2	1	noname	0.0568
23	C11    -2.8726    -2.8137     1.7255	C.3	1	noname	-0.0121
24	H1     0.5629   -10.7256     8.2544	H	1	noname	0.0671
25	H2     2.6061    -9.7133     6.0558	H	1	noname	0.0657
26	H3    -0.9347    -9.4180     7.3756	H	1	noname	0.0674
27	H4     1.2918    -7.4723     6.5523	H	1	noname	0.0853
28	H5     0.9059   -12.0917     6.3200	H	1	noname	0.0605
29	H6     2.2645   -11.8643     5.2545	H	1	noname	0.0605
30	H7    -0.3322    -8.6023     9.4953	H	1	noname	0.2107
31	H8    -2.2876    -7.6609     6.8171	H	1	noname	0.1016
32	H9     4.6683    -9.9411     7.2347	H	1	noname	0.2283
33	H10     1.4827    -5.0055     2.3287	H	1	noname	0.1062
34	H11    -3.7985    -2.2768     1.5194	H	1	noname	0.0348
35	H12    -2.5664    -3.3648     0.8363	H	1	noname	0.0348
36	H13    -2.0931    -2.1022     1.9983	H	1	noname	0.0348
@<TRIPOS>BOND
1	1	21	1
2	1	23	1
3	2	4	1
4	2	5	1
5	2	7	1
6	2	8	2
7	3	14	1
8	3	16	1
9	4	13	1
10	5	17	1
11	15	6	1
12	6	30	1
13	7	32	1
14	16	9	1
15	9	18	1
16	9	19	1
17	10	19	2
18	10	20	1
19	11	18	1
20	11	22	2
21	12	21	2
22	12	22	1
23	13	14	1
24	13	15	1
25	13	24	1
26	14	17	1
27	14	25	1
28	15	16	1
29	15	26	1
30	16	27	1
31	17	28	1
32	17	29	1
33	18	20	2
34	19	31	1
35	20	21	1
36	22	33	1
37	23	34	1
38	23	35	1
39	23	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1