@<TRIPOS>MOLECULE
101417380
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -1.3066     1.2918     0.4415	O.3	1	noname	-0.2602
2	O2    -2.2312     1.3788    -3.4711	O.3	1	noname	-0.1488
3	O3     0.8360    -1.0685    -1.3119	O.2	1	noname	-0.2763
4	O4    -0.5742    -0.1938    -3.8572	O.2	1	noname	-0.2451
5	C1    -0.0398     0.5977     0.3886	C.3	1	noname	0.1272
6	C2     1.1735     1.5300     0.6249	C.3	1	noname	-0.0215
7	C3     0.0776    -0.1407    -0.9563	C.2	1	noname	0.1658
8	C4    -0.9531     0.5620    -1.6836	C.2	1	noname	0.1460
9	C5    -1.7238     1.3757    -0.8424	C.2	1	noname	0.0434
10	C6     1.0573     2.1780     2.0060	C.3	1	noname	-0.0624
11	C7    -2.7879     2.2098    -1.2698	C.2	1	noname	0.0360
12	C8    -1.2105     0.5327    -3.0637	C.2	1	noname	0.1490
13	C9    -3.0160     2.1972    -2.6682	C.2	1	noname	0.0069
14	C10    -3.9883     2.9744    -3.2162	C.2	1	noname	-0.0227
15	C11    -3.8505     3.4365    -4.4557	C.2	1	noname	-0.0605
16	C12    -4.8729     4.2537    -5.0318	C.3	1	noname	-0.0466
17	H1    -0.0358    -0.1436     1.1813	H	1	noname	0.0695
18	H2     1.1898     2.3061    -0.1403	H	1	noname	0.0295
19	H3     2.0941     0.9487     0.5726	H	1	noname	0.0295
20	H4     1.9115     2.8344     2.1724	H	1	noname	0.0231
21	H5     0.1367     2.7593     2.0583	H	1	noname	0.0231
22	H6     1.0410     1.4020     2.7713	H	1	noname	0.0231
23	H7    -3.3427     2.7719    -0.6244	H	1	noname	0.0678
24	H8    -4.7986     3.1961    -2.6924	H	1	noname	0.0646
25	H9    -3.0402     3.2148    -4.9794	H	1	noname	0.0573
26	H10    -5.2625     3.7704    -5.9277	H	1	noname	0.0273
27	H11    -5.6797     4.3881    -4.3113	H	1	noname	0.0273
28	H12    -4.4557     5.2256    -5.2955	H	1	noname	0.0273
@<TRIPOS>BOND
1	1	5	1
2	1	9	1
3	2	12	1
4	2	13	1
5	3	7	2
6	4	12	2
7	5	6	1
8	5	7	1
9	5	17	1
10	6	10	1
11	6	18	1
12	6	19	1
13	7	8	1
14	8	9	2
15	8	12	1
16	9	11	1
17	10	20	1
18	10	21	1
19	10	22	1
20	11	13	2
21	11	23	1
22	13	14	1
23	14	15	2
24	14	24	1
25	15	16	1
26	15	25	1
27	16	26	1
28	16	27	1
29	16	28	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1