@<TRIPOS>MOLECULE
76957581
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1     1.7985     3.3554    -1.0550	I	1	noname	-0.0413
2	I2    -0.6565     1.3481    -6.0993	I	1	noname	-0.0413
3	I3     4.1590    -1.4132    -3.8251	I	1	noname	-0.0413
4	I4     5.8425     3.5684    -6.6268	I	1	noname	-0.0413
5	O1     1.1373     3.0086    -4.1141	O.3	1	noname	-0.1945
6	O2     1.1377    -1.9421    -0.8717	O.2	1	noname	-0.2911
7	O3     5.8843     0.6360    -5.4803	O.3	1	noname	-0.2754
8	N1    -2.0186    -2.8518    -0.2462	N.3	1	noname	-0.3200
9	N2     0.0426    -1.1521     0.9199	N.3	1	noname	-0.0770
10	C1    -1.9661    -0.5911    -1.1714	C.3	1	noname	-0.0040
11	C2    -1.2070    -1.9103    -1.0159	C.3	1	noname	0.0829
12	C3    -1.1555     0.3491    -1.9400	C.2	1	noname	-0.0458
13	C4    -1.2657     0.3911    -3.3250	C.2	1	noname	-0.0180
14	C5    -0.2737     1.2022    -1.2867	C.2	1	noname	-0.0180
15	C6     0.0517    -1.6681    -0.3167	C.2	1	noname	0.0450
16	C7     0.3878     2.1393    -3.4035	C.2	1	noname	0.0516
17	C8     0.4979     2.0973    -2.0185	C.2	1	noname	0.0186
18	C9    -0.4940     1.2862    -4.0567	C.2	1	noname	0.0186
19	C10     2.3067     2.4241    -4.4507	C.2	1	noname	0.0056
20	C11     1.0726    -1.4763     1.8267	C.3	1	noname	-0.0088
21	C12     3.2489     3.1297    -5.1900	C.2	1	noname	0.0131
22	C13     2.5686     1.1167    -4.0579	C.2	1	noname	0.0131
23	C14     3.7727     0.5149    -4.4044	C.2	1	noname	0.0205
24	C15     4.4530     2.5279    -5.5365	C.2	1	noname	0.0205
25	C16     4.7149     1.2205    -5.1437	C.2	1	noname	0.0393
26	H1    -2.9057    -0.7719    -1.6934	H	1	noname	0.0337
27	H2    -2.1723    -0.1723    -0.1864	H	1	noname	0.0337
28	H3    -1.0007    -2.3292    -2.0008	H	1	noname	0.0563
29	H4    -1.9128    -0.2349    -3.8043	H	1	noname	0.0637
30	H5    -0.1929     1.1714    -0.2704	H	1	noname	0.0637
31	H6    -1.5115    -3.7330    -0.1423	H	1	noname	0.1191
32	H7    -2.8996    -3.0214    -0.7356	H	1	noname	0.1191
33	H8    -0.6725    -0.5555     1.1913	H	1	noname	0.1306
34	H9     0.6447    -1.9603     2.7046	H	1	noname	0.0396
35	H10     1.5898    -0.5659     2.1296	H	1	noname	0.0396
36	H11     1.7794    -2.1532     1.3468	H	1	noname	0.0396
37	H12     3.0567     4.0890    -5.4782	H	1	noname	0.0662
38	H13     1.8772     0.5990    -3.5154	H	1	noname	0.0662
39	H14     5.9062    -0.2780    -5.1272	H	1	noname	0.2182
@<TRIPOS>BOND
1	1	17	1
2	2	18	1
3	3	23	1
4	4	24	1
5	5	16	1
6	5	19	1
7	6	15	2
8	7	25	1
9	7	39	1
10	11	8	1
11	8	31	1
12	8	32	1
13	9	15	1
14	9	20	1
15	9	33	1
16	10	11	1
17	10	12	1
18	10	26	1
19	10	27	1
20	11	15	1
21	11	28	1
22	12	13	2
23	12	14	1
24	13	18	1
25	13	29	1
26	14	17	2
27	14	30	1
28	16	17	1
29	16	18	2
30	19	21	2
31	19	22	1
32	20	34	1
33	20	35	1
34	20	36	1
35	21	24	1
36	21	37	1
37	22	23	2
38	22	38	1
39	23	25	1
40	24	25	2
@<TRIPOS>SUBSTRUCTURE
1	noname	1