@<TRIPOS>MOLECULE
72941805
40 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     6.1435     1.9592    -2.4235	O.2	1	noname	-0.2992
2	O2     5.6702    -5.7774     1.1201	O.3	1	noname	-0.2769
3	C1     3.1110     1.4632    -0.5533	C.3	1	noname	-0.0090
4	C2     3.9877     3.8444     0.0538	C.3	1	noname	-0.0368
5	C3     3.4230     2.4942     0.5838	C.3	1	noname	-0.0429
6	C4     3.7178     1.7517    -1.9902	C.3	1	noname	0.0129
7	C5     5.1814     3.6942    -0.9449	C.3	1	noname	0.0087
8	C6     5.1300     2.4158    -1.8519	C.2	1	noname	0.1331
9	C7     3.3959     0.0726    -0.0517	C.2	1	noname	-0.0483
10	C8     4.4179     4.7162     1.2353	C.3	1	noname	-0.0621
11	C9     4.6446    -0.5410    -0.3672	C.2	1	noname	-0.0442
12	C10     2.4312    -0.6539     0.7214	C.2	1	noname	-0.0507
13	C11     4.8837    -1.8657    -0.0040	C.2	1	noname	-0.0486
14	C12     3.8913    -2.5807     0.7710	C.2	1	noname	-0.0324
15	C13     2.6635    -1.9844     1.1565	C.2	1	noname	-0.0436
16	C14     6.1028    -2.4494    -0.4247	C.2	1	noname	-0.0376
17	C15     4.1626    -3.9194     1.1591	C.2	1	noname	-0.0172
18	C16     5.3957    -4.5076     0.7532	C.2	1	noname	0.0044
19	C17     6.3470    -3.7906    -0.0300	C.2	1	noname	-0.0259
20	C18     6.3490    -5.7735     2.3674	C.3	1	noname	0.0423
21	H1     2.0395     1.6045    -0.6796	H	1	noname	0.0356
22	H2     2.5188     2.6810     1.1631	H	1	noname	0.0276
23	H3     4.2083     2.0504     1.1956	H	1	noname	0.0276
24	H4     3.1790     4.3095    -0.5099	H	1	noname	0.0304
25	H5     3.0537     2.4208    -2.5374	H	1	noname	0.0352
26	H6     3.7652     0.8505    -2.6014	H	1	noname	0.0352
27	H7     5.2437     4.5829    -1.5729	H	1	noname	0.0349
28	H8     6.1279     3.6436    -0.4067	H	1	noname	0.0349
29	H9     4.8133     5.6617     0.8642	H	1	noname	0.0233
30	H10     3.5579     4.9088     1.8768	H	1	noname	0.0233
31	H11     5.1888     4.1991     1.8066	H	1	noname	0.0233
32	H12     5.3633    -0.0100    -0.8590	H	1	noname	0.0632
33	H13     1.5510    -0.2004     0.9661	H	1	noname	0.0625
34	H14     1.9792    -2.4886     1.7204	H	1	noname	0.0629
35	H15     6.7762    -1.9288    -0.9867	H	1	noname	0.0630
36	H16     3.4906    -4.4477     1.7156	H	1	noname	0.0656
37	H17     7.2146    -4.2476    -0.3106	H	1	noname	0.0650
38	H18     6.5706    -6.7988     2.6637	H	1	noname	0.0535
39	H19     5.7180    -5.3053     3.1229	H	1	noname	0.0535
40	H20     7.2793    -5.2134     2.2730	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	8	2
2	2	18	1
3	2	20	1
4	3	5	1
5	3	6	1
6	3	9	1
7	3	21	1
8	4	5	1
9	4	7	1
10	4	10	1
11	4	24	1
12	5	22	1
13	5	23	1
14	6	8	1
15	6	25	1
16	6	26	1
17	7	8	1
18	7	27	1
19	7	28	1
20	9	11	2
21	9	12	1
22	10	29	1
23	10	30	1
24	10	31	1
25	11	13	1
26	11	32	1
27	12	15	2
28	12	33	1
29	13	14	2
30	13	16	1
31	14	15	1
32	14	17	1
33	15	34	1
34	16	19	2
35	16	35	1
36	17	18	2
37	17	36	1
38	18	19	1
39	19	37	1
40	20	38	1
41	20	39	1
42	20	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1