@<TRIPOS>MOLECULE
71586788
26 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1     1.3276    -1.1495     2.0617	I	1	noname	-0.0413
2	I2    -1.4987     0.2281    -2.9994	I	1	noname	-0.0413
3	I3    -3.2165     2.7654     2.1578	I	1	noname	-0.0413
4	I4    -5.3599    -2.7851     1.8439	I	1	noname	-0.0413
5	O1    -0.7047    -1.2612    -0.3410	O.3	1	noname	-0.1928
6	O2    -5.1078     0.2764     2.5364	O.3	1	noname	-0.2754
7	O3     2.5117     3.8115    -2.0308	O.2	1	noname	-0.3035
8	C1     0.1147    -0.2017    -0.5102	C.2	1	noname	0.0682
9	C2    -1.7894    -0.8824     0.3678	C.2	1	noname	0.0056
10	C3     1.1076     0.0653     0.4252	C.2	1	noname	0.0295
11	C4    -0.0344     0.6220    -1.6199	C.2	1	noname	0.0295
12	C5     1.8021     1.9799    -0.8587	C.2	1	noname	-0.0134
13	C6    -2.7808    -1.8088     0.6693	C.2	1	noname	0.0131
14	C7    -1.9148     0.4340     0.7962	C.2	1	noname	0.0131
15	C8     1.9513     1.1562     0.2509	C.2	1	noname	0.0174
16	C9     0.8093     1.7128    -1.7941	C.2	1	noname	0.0174
17	C10    -3.0316     0.8240     1.5260	C.2	1	noname	0.0205
18	C11    -3.8977    -1.4188     1.3992	C.2	1	noname	0.0205
19	C12    -4.0231    -0.1024     1.8275	C.2	1	noname	0.0393
20	C13     2.6459     3.0707    -1.0330	C.2	1	noname	0.0876
21	H1    -2.6888    -2.7748     0.3550	H	1	noname	0.0662
22	H2    -1.1872     1.1138     0.5749	H	1	noname	0.0662
23	H3     2.6799     1.3522     0.9373	H	1	noname	0.0642
24	H4     0.6998     2.3173    -2.6084	H	1	noname	0.0642
25	H5     3.3744     3.2667    -0.3466	H	1	noname	0.1098
26	H6    -5.0378     1.2287     2.7566	H	1	noname	0.2182
@<TRIPOS>BOND
1	1	10	1
2	2	11	1
3	3	17	1
4	4	18	1
5	5	8	1
6	5	9	1
7	6	19	1
8	6	26	1
9	7	20	2
10	8	10	2
11	8	11	1
12	9	13	2
13	9	14	1
14	10	15	1
15	11	16	2
16	12	15	2
17	12	16	1
18	12	20	1
19	13	18	1
20	13	21	1
21	14	17	2
22	14	22	1
23	15	23	1
24	16	24	1
25	17	19	1
26	18	19	2
27	20	25	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1