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XJH.mol2
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@<TRIPOS>MOLECULE
XJH
50 53 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N01 -5.0840 0.8710 -0.8410 nb 1 XJH -0.756000
2 C02 -6.3310 1.2760 -0.6260 ca 1 XJH 0.597900
3 N02 -7.2580 0.9680 -1.5820 nv 1 XJH -1.052900
4 C03 -6.7040 1.9530 0.5480 ca 1 XJH -0.229000
5 C04 -5.7340 2.1880 1.4950 ca 1 XJH -0.035000
6 C05 -4.4280 1.7560 1.2730 ca 1 XJH -0.211000
7 C06 -4.1510 1.1000 0.0840 ca 1 XJH 0.394300
8 C07 -2.7700 0.5940 -0.2290 c3 1 XJH -0.112700
9 N1 -2.3470 -2.9460 0.9210 n7 1 XJH -0.844400
10 O10 -0.3910 -0.9320 -0.0070 os 1 XJH -0.351100
11 C11 0.9000 -1.1710 -0.2970 ca 1 XJH 0.167100
12 C12 1.3470 -1.9520 -1.3610 ca 1 XJH -0.220000
13 C13 2.7150 -2.1030 -1.5600 ca 1 XJH -0.051000
14 C14 3.6460 -1.5020 -0.7320 ca 1 XJH -0.194000
15 C15 3.1810 -0.7220 0.3230 ca 1 XJH 0.155100
16 C16 1.8260 -0.5500 0.5430 ca 1 XJH -0.171000
17 C2 -3.0670 -1.6650 0.9760 c5 1 XJH 0.151800
18 O20 4.0290 -0.1380 1.2210 os 1 XJH -0.255200
19 C21 5.1740 0.4650 0.7800 ca 1 XJH 0.119100
20 C22 5.1980 1.2620 -0.3590 ca 1 XJH -0.140500
21 C23 6.3810 1.8920 -0.7210 ca 1 XJH -0.089500
22 C24 7.5290 1.7400 0.0460 ca 1 XJH -0.128000
23 C25 7.4880 0.9480 1.1850 ca 1 XJH -0.089500
24 C26 6.3160 0.3030 1.5540 ca 1 XJH -0.140500
25 C3 -2.7450 -0.9260 -0.3360 c5 1 XJH -0.078700
26 C4 -1.4230 -1.5450 -0.7700 c5 1 XJH 0.137300
27 C5 -1.6380 -2.9980 -0.3530 c5 1 XJH 0.119800
28 HN02 -6.8940 0.7410 -2.4930 hn 1 XJH 0.467500
29 HN0A -8.0990 1.5190 -1.6060 hn 1 XJH 0.467500
30 H03 -7.7260 2.2770 0.6970 ha 1 XJH 0.121000
31 H04 -5.9890 2.7100 2.4090 ha 1 XJH 0.115000
32 H05 -3.6490 1.9300 2.0030 ha 1 XJH 0.125000
33 H07 -2.4420 1.0310 -1.1770 hc 1 XJH 0.061700
34 H07A -2.0740 0.9320 0.5400 hc 1 XJH 0.061700
35 HN1 -1.6770 -2.9850 1.6740 hn 1 XJH 0.411000
36 H12 0.6620 -2.4490 -2.0340 ha 1 XJH 0.120000
37 H13 3.0580 -2.7160 -2.3830 ha 1 XJH 0.113000
38 H14 4.7050 -1.6460 -0.9000 ha 1 XJH 0.130000
39 H16 1.4810 0.0610 1.3680 ha 1 XJH 0.141000
40 H2 -4.1440 -1.8150 1.0810 h1 1 XJH 0.051700
41 H2'A -2.7420 -1.0780 1.8400 h1 1 XJH 0.051700
42 H22 4.3070 1.3970 -0.9580 ha 1 XJH 0.128000
43 H23 6.3980 2.5130 -1.6070 ha 1 XJH 0.114500
44 H24 8.4450 2.2380 -0.2400 ha 1 XJH 0.115000
45 H25 8.3760 0.8210 1.7910 ha 1 XJH 0.114500
46 H26 6.2820 -0.3180 2.4400 ha 1 XJH 0.128000
47 H3 -3.4770 -1.2160 -1.0960 hc 1 XJH 0.082700
48 H4 -1.2410 -1.4140 -1.8420 h1 1 XJH 0.062700
49 H5 -0.7180 -3.5780 -0.2630 h1 1 XJH 0.061700
50 H5'A -2.2490 -3.4860 -1.1190 h1 1 XJH 0.061700
@<TRIPOS>BOND
1 1 2 ar
2 1 7 ar
3 2 3 1
4 2 4 ar
5 3 28 1
6 3 29 1
7 4 5 ar
8 4 30 1
9 5 6 ar
10 5 31 1
11 6 7 ar
12 6 32 1
13 7 8 1
14 8 25 1
15 8 33 1
16 8 34 1
17 9 17 1
18 9 27 1
19 9 35 1
20 10 11 1
21 10 26 1
22 11 12 ar
23 11 16 ar
24 12 13 ar
25 12 36 1
26 13 14 ar
27 13 37 1
28 14 15 ar
29 14 38 1
30 15 16 ar
31 15 18 1
32 16 39 1
33 17 25 1
34 17 40 1
35 17 41 1
36 18 19 1
37 19 20 ar
38 19 24 ar
39 20 21 ar
40 20 42 1
41 21 22 ar
42 21 43 1
43 22 23 ar
44 22 44 1
45 23 24 ar
46 23 45 1
47 24 46 1
48 25 26 1
49 25 47 1
50 26 27 1
51 26 48 1
52 27 49 1
53 27 50 1
@<TRIPOS>SUBSTRUCTURE
1 XJH 1 TEMP 0 **** **** 0 ROOT