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X4I.mol2
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@<TRIPOS>MOLECULE
X4I
49 51 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C10 14.1960 11.9330 15.3770 ca 1 X4I -0.093000
2 N12 15.2630 9.6080 11.5860 ns 1 X4I -0.479900
3 C13 16.5610 9.4750 11.9200 c 1 X4I 0.570100
4 C17 14.4530 6.4560 14.2840 ca 1 X4I -0.247500
5 C20 14.3960 7.5290 16.4750 ca 1 X4I -0.239000
6 C21 15.4470 8.3160 16.0450 ca 1 X4I 0.236500
7 C02 11.2000 10.7410 19.0120 ca 1 X4I 0.157000
8 C03 11.5320 10.7640 17.6730 ca 1 X4I -0.132500
9 C04 12.8490 11.0380 17.2880 cp 1 X4I 0.003000
10 C05 13.2280 11.0490 15.8600 cp 1 X4I -0.028000
11 C06 12.6440 10.1480 14.9630 ca 1 X4I -0.093000
12 C07 13.0370 10.1130 13.6360 ca 1 X4I -0.087000
13 C08 14.0170 10.9860 13.1640 ca 1 X4I -0.127300
14 C09 14.5830 11.9040 14.0430 ca 1 X4I -0.087000
15 C11 14.5460 10.8610 11.7450 c3 1 X4I 0.091000
16 C14 17.0440 8.0270 12.0870 c3 1 X4I 0.145800
17 C16 15.5230 7.2780 13.8870 ca 1 X4I 0.372000
18 C18 13.9320 6.6080 15.5490 ca 1 X4I 0.236500
19 C23 16.0230 8.2280 14.7930 ca 1 X4I -0.247500
20 C25 13.4140 10.9000 10.7270 c 1 X4I 0.579100
21 C29 13.8090 11.2820 18.2750 ca 1 X4I -0.132500
22 C30 13.4490 11.2460 19.6060 ca 1 X4I 0.157000
23 C32 12.1480 10.9740 19.9970 ca 1 X4I 0.093000
24 F19 12.8990 5.8070 15.9150 f 1 X4I -0.178500
25 F31 14.3680 11.4580 20.5670 f 1 X4I -0.156500
26 F33 11.8130 10.9370 21.2950 f 1 X4I -0.142000
27 N15 16.0600 7.1290 12.6320 nu 1 X4I -0.986200
28 N26 13.1450 12.1040 10.2200 ns 1 X4I -0.358400
29 O24 17.3230 10.4240 12.0810 o 1 X4I -0.592100
30 O27 12.0210 12.2550 9.4170 oh 1 X4I -0.438100
31 O28 12.7660 9.9050 10.3930 o 1 X4I -0.623100
32 H1 14.6480 12.6550 16.0440 ha 1 X4I 0.123500
33 H2 14.6940 8.7740 11.5480 hn 1 X4I 0.329500
34 H3 14.0400 5.7180 13.6090 ha 1 X4I 0.140000
35 H4 13.9570 7.6330 17.4560 ha 1 X4I 0.153000
36 H5 10.7550 10.5900 16.9430 ha 1 X4I 0.145500
37 H6 11.9080 9.4380 15.3140 ha 1 X4I 0.123500
38 H7 12.5940 9.3860 12.9690 ha 1 X4I 0.127500
39 H8 15.3420 12.5900 13.6890 ha 1 X4I 0.127500
40 H9 15.2410 11.6750 11.5470 h1 1 X4I 0.098700
41 H10 17.9370 8.0710 12.7140 h1 1 X4I 0.084200
42 H11 17.3500 7.6490 11.1110 h1 1 X4I 0.084200
43 H12 16.8360 8.8920 14.5460 ha 1 X4I 0.140000
44 H13 14.8420 11.4700 18.0220 ha 1 X4I 0.145500
45 H14 15.6010 6.4910 12.0040 hn 1 X4I 0.498000
46 H15 13.5150 12.9810 10.5550 hn 1 X4I 0.364500
47 H16 11.6590 11.3460 9.3850 ho 1 X4I 0.476000
48 F01 9.9330 10.4970 19.3960 f 1 X4I -0.156500
49 F22 15.9500 9.2340 16.9070 f 1 X4I -0.178500
@<TRIPOS>BOND
1 1 10 ar
2 1 14 ar
3 1 32 1
4 2 3 1
5 2 15 1
6 2 33 1
7 3 16 1
8 3 29 2
9 4 17 ar
10 4 18 ar
11 4 34 1
12 5 6 ar
13 5 18 ar
14 5 35 1
15 6 19 ar
16 6 49 1
17 7 8 ar
18 7 23 ar
19 7 48 1
20 8 9 ar
21 8 36 1
22 9 10 1
23 9 21 ar
24 10 11 ar
25 11 12 ar
26 11 37 1
27 12 13 ar
28 12 38 1
29 13 14 ar
30 13 15 1
31 14 39 1
32 15 20 1
33 15 40 1
34 16 27 1
35 16 41 1
36 16 42 1
37 17 19 ar
38 17 27 1
39 18 24 1
40 19 43 1
41 20 28 1
42 20 31 2
43 21 22 ar
44 21 44 1
45 22 23 ar
46 22 25 1
47 23 26 1
48 27 45 1
49 28 30 1
50 28 46 1
51 30 47 1
@<TRIPOS>SUBSTRUCTURE
1 X4I 1 TEMP 0 **** **** 0 ROOT