@<TRIPOS>MOLECULE
70702100
38 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -3.7636    -1.7743    -0.2028	O.3	1	noname	-0.2190
2	O2    -2.8942    -1.3945     1.8399	O.2	1	noname	-0.2596
3	N1     0.7057     1.9572     1.2171	N.2	1	noname	-0.2247
4	N2     2.5914     3.3253     1.6959	N.3	1	noname	0.0127
5	N3     2.9188     3.6722    -1.1160	N.2	1	noname	-0.1945
6	N4     2.4096     2.9411    -3.2929	N.2	1	noname	-0.2083
7	C1     0.0268     1.2821    -1.0110	C.2	1	noname	0.0070
8	C2     1.1331     2.0464    -1.4714	C.2	1	noname	0.0334
9	C3    -0.1604     1.2870     0.3935	C.2	1	noname	0.0379
10	C4     1.9696     2.8323    -0.5897	C.2	1	noname	0.0434
11	C5     1.7789     2.7226     0.8172	C.2	1	noname	0.0704
12	C6    -1.0511     1.0414    -1.8550	C.2	1	noname	-0.0226
13	C7    -1.2262     0.5854     0.9447	C.2	1	noname	0.0294
14	C8    -2.0989    -0.1142     0.1193	C.2	1	noname	0.0063
15	C9    -2.1126     0.2397    -1.2976	C.2	1	noname	-0.0121
16	C10     1.4200     2.1121    -2.8552	C.2	1	noname	0.0446
17	C11     3.1612     2.4026     2.4830	C.2	1	noname	-0.0258
18	C12     4.0500     2.7914     3.4785	C.2	1	noname	-0.0380
19	C13     2.8635     1.0567     2.3040	C.2	1	noname	-0.0627
20	C14     3.1439     3.7426    -2.4610	C.2	1	noname	0.0729
21	C15    -2.9260    -1.1115     0.6228	C.2	1	noname	0.0853
22	C16     4.6410     1.8342     4.2950	C.2	1	noname	-0.0249
23	C17     3.4545     0.0996     3.1205	C.2	1	noname	-0.0572
24	C18     4.3433     0.4884     4.1160	C.2	1	noname	-0.0624
25	C19     5.4671     2.1956     5.2203	C.1	1	noname	-0.0565
26	C20     6.2306     2.5296     6.0755	C.1	1	noname	-0.0934
27	H1    -1.0888     1.4078    -2.8061	H	1	noname	0.0630
28	H2    -1.3680     0.5839     1.9548	H	1	noname	0.0654
29	H3     3.2806     3.8124     1.2176	H	1	noname	0.1358
30	H4    -2.8750    -0.0810    -1.8946	H	1	noname	0.0631
31	H5     0.8919     1.5450    -3.5184	H	1	noname	0.0847
32	H6     4.2685     3.7790     3.6099	H	1	noname	0.0652
33	H7     2.2113     0.7714     1.5735	H	1	noname	0.0639
34	H8     3.8454     4.3797    -2.8383	H	1	noname	0.1061
35	H9     3.2360    -0.8881     2.9892	H	1	noname	0.0623
36	H10     4.7770    -0.2140     4.7152	H	1	noname	0.0635
37	H11     6.8201     2.7874     6.7358	H	1	noname	0.1241
38	H12    -4.0072    -2.7039    -0.0105	H	1	noname	0.2216
@<TRIPOS>BOND
1	1	21	1
2	1	38	1
3	2	21	2
4	3	9	1
5	3	11	2
6	4	11	1
7	4	17	1
8	4	29	1
9	5	10	2
10	5	20	1
11	6	16	1
12	6	20	2
13	7	8	1
14	7	9	2
15	7	12	1
16	8	10	1
17	8	16	2
18	9	13	1
19	10	11	1
20	12	15	2
21	12	27	1
22	13	14	2
23	13	28	1
24	14	15	1
25	14	21	1
26	15	30	1
27	16	31	1
28	17	18	1
29	17	19	2
30	18	22	2
31	18	32	1
32	19	23	1
33	19	33	1
34	20	34	1
35	22	24	1
36	22	25	1
37	23	24	2
38	23	35	1
39	24	36	1
40	25	26	3
41	26	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1