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X2W.mol2
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@<TRIPOS>MOLECULE
X2W
26 25 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 CA 2.4290 0.4320 -0.3020 c3 1 X2W -0.045300
2 CB 1.0370 0.8810 0.1420 c3 1 X2W -0.062400
3 CG -0.0580 -0.0580 -0.3360 c3 1 X2W -0.175400
4 C3 -1.4600 0.3470 0.0790 c 1 X2W 0.653100
5 C 3.4970 1.5070 0.0370 c 1 X2W 0.718000
6 O 4.3860 1.2060 0.8500 o 1 X2W -0.749000
7 OXT 3.3470 2.5970 -0.5510 o 1 X2W -0.749000
8 C1 3.6870 -1.6650 -0.2000 c 1 X2W 0.598100
9 O1 4.2710 -1.4630 -1.2590 o 1 X2W -0.664100
10 P -4.1180 -0.3700 -0.0300 p5 1 X2W 1.293900
11 O2P -4.5460 -1.6290 -0.7600 o 1 X2W -0.911833
12 O1P -4.4950 0.9350 -0.6950 o 1 X2W -0.911833
13 O3P -4.2150 -0.4220 1.4790 o 1 X2W -0.911833
14 N1 2.7300 -0.8570 0.2740 ns 1 X2W -0.428900
15 C2 3.9950 -2.8730 0.6520 c3 1 X2W -0.176100
16 O2 -1.6840 1.3500 0.7260 o 1 X2W -0.578000
17 OE2 -2.3530 -0.5020 -0.3410 os 1 X2W -0.515500
18 HA 2.4170 0.3160 -1.3900 h1 1 X2W 0.057700
19 HB1C 1.0130 0.9670 1.2340 hc 1 X2W 0.051700
20 HB2C 0.8670 1.8830 -0.2490 hc 1 X2W 0.051700
21 H1 2.3910 -1.0340 1.2070 hn 1 X2W 0.295500
22 HG1C -0.0320 -0.1300 -1.4290 hc 1 X2W 0.033200
23 HG2C 0.1180 -1.0770 0.0220 hc 1 X2W 0.033200
24 H21C 4.9940 -2.7670 1.0780 hc 1 X2W 0.031700
25 H22C 3.2920 -3.0190 1.4700 hc 1 X2W 0.031700
26 H23C 4.0000 -3.7700 0.0340 hc 1 X2W 0.031700
@<TRIPOS>BOND
1 1 2 1
2 1 5 1
3 1 14 1
4 1 18 1
5 2 3 1
6 2 19 1
7 2 20 1
8 3 4 1
9 3 22 1
10 3 23 1
11 4 16 2
12 4 17 1
13 5 6 1
14 5 7 1
15 8 9 2
16 8 14 1
17 8 15 1
18 10 11 1
19 10 12 1
20 10 13 1
21 10 17 1
22 14 21 1
23 15 24 1
24 15 25 1
25 15 26 1
@<TRIPOS>SUBSTRUCTURE
1 X2W 1 TEMP 0 **** **** 0 ROOT