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X4T.mol2
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@<TRIPOS>MOLECULE
X4T
39 40 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C13 17.1920 8.2700 12.1880 c3 1 X4T 0.137800
2 C15 15.4840 6.7570 13.1340 ca 1 X4T 0.291000
3 C17 14.8410 6.7990 15.4680 ca 1 X4T -0.072000
4 C20 14.3630 5.9530 12.8710 ca 1 X4T -0.173500
5 C22 13.6210 12.0770 14.2470 ca 1 X4T -0.084000
6 C02 12.5020 10.9630 16.0400 ca 1 X4T -0.000900
7 C03 12.6060 9.7470 15.3790 ca 1 X4T -0.084000
8 C04 13.2230 9.7090 14.1350 ca 1 X4T -0.084000
9 C05 13.7330 10.8710 13.5610 ca 1 X4T -0.108300
10 C06 14.3800 10.8410 12.1830 c3 1 X4T 0.102000
11 C07 13.2840 10.8010 11.1210 c 1 X4T 0.572100
12 C12 16.4880 9.6120 12.4190 c 1 X4T 0.567100
13 C16 15.7110 7.1760 14.4520 ca 1 X4T -0.173500
14 C18 13.7310 6.0050 15.2030 ca 1 X4T -0.156000
15 C19 13.5020 5.5860 13.8930 ca 1 X4T -0.072000
16 C23 13.0050 12.1340 15.4920 ca 1 X4T -0.084000
17 N08 12.8890 11.9840 10.6560 ns 1 X4T -0.359400
18 N11 15.2230 9.6860 11.9720 ns 1 X4T -0.495900
19 N14 16.3330 7.1150 12.0950 nu 1 X4T -0.967200
20 O09 11.7860 12.0420 9.8130 oh 1 X4T -0.438100
21 O10 12.7720 9.7480 10.7270 o 1 X4T -0.623100
22 O21 17.0720 10.5510 12.9550 o 1 X4T -0.597100
23 BR01 11.6550 11.0220 17.7580 br 1 X4T -0.105100
24 H1 17.9230 8.1610 12.9900 h1 1 X4T 0.083200
25 H2 17.7550 8.3540 11.2570 h1 1 X4T 0.083200
26 H3 15.0310 7.1440 16.4770 ha 1 X4T 0.114500
27 H4 14.1700 5.6350 11.8530 ha 1 X4T 0.116500
28 H5 14.0240 12.9840 13.8120 ha 1 X4T 0.124000
29 H6 12.2200 8.8410 15.8220 ha 1 X4T 0.134000
30 H7 13.3140 8.7610 13.6250 ha 1 X4T 0.124000
31 H8 14.9790 11.7420 12.0560 h1 1 X4T 0.090700
32 H9 16.5560 7.8080 14.6880 ha 1 X4T 0.116500
33 H10 13.0520 5.7250 15.9980 ha 1 X4T 0.116000
34 H11 12.6390 4.9730 13.6630 ha 1 X4T 0.114500
35 H12 12.9260 13.0720 16.0230 ha 1 X4T 0.134000
36 H13 13.1580 12.8850 11.0210 hn 1 X4T 0.364500
37 H14 14.7840 8.8650 11.5810 hn 1 X4T 0.338500
38 H15 16.0070 6.8830 11.1700 hn 1 X4T 0.475000
39 H16 11.5310 11.1010 9.7270 ho 1 X4T 0.477000
@<TRIPOS>BOND
1 1 12 1
2 1 19 1
3 1 24 1
4 1 25 1
5 2 4 ar
6 2 13 ar
7 2 19 1
8 3 13 ar
9 3 14 ar
10 3 26 1
11 4 15 ar
12 4 27 1
13 5 9 ar
14 5 16 ar
15 5 28 1
16 6 7 ar
17 6 16 ar
18 6 23 1
19 7 8 ar
20 7 29 1
21 8 9 ar
22 8 30 1
23 9 10 1
24 10 11 1
25 10 18 1
26 10 31 1
27 11 17 1
28 11 21 2
29 12 18 1
30 12 22 2
31 13 32 1
32 14 15 ar
33 14 33 1
34 15 34 1
35 16 35 1
36 17 20 1
37 17 36 1
38 18 37 1
39 19 38 1
40 20 39 1
@<TRIPOS>SUBSTRUCTURE
1 X4T 1 TEMP 0 **** **** 0 ROOT