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XAI.mol2
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@<TRIPOS>MOLECULE
XAI
18 17 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C01 11.7400 -11.3280 23.0760 c3 1 XAI -0.087600
2 C02 13.0000 -11.9700 23.6320 c3 1 XAI 0.180000
3 C03 13.5160 -11.1840 24.8380 c3 1 XAI -0.087600
4 C04 12.7740 -13.4620 23.9830 c3 1 XAI -0.005700
5 C05 11.9490 -13.6730 25.2740 c 1 XAI 0.695000
6 O06 12.6030 -14.1660 26.2230 o 1 XAI -0.719500
7 O07 10.7510 -13.3530 25.2710 o 1 XAI -0.719500
8 O08 14.0220 -14.0940 24.1430 oh 1 XAI -0.724000
9 O09 13.9640 -11.9160 22.5870 oh 1 XAI -0.698000
10 H013 11.3550 -11.8930 22.2240 hc 1 XAI 0.032367
11 H011 10.9580 -11.2830 23.8300 hc 1 XAI 0.032367
12 H012 11.9490 -10.3100 22.7410 hc 1 XAI 0.032367
13 H032 14.4200 -11.6350 25.2520 hc 1 XAI 0.032367
14 H031 13.7590 -10.1620 24.5410 hc 1 XAI 0.032367
15 H033 12.7740 -11.1260 25.6350 hc 1 XAI 0.032367
16 H041 12.2380 -13.9210 23.1390 h1 1 XAI 0.044700
17 H081 14.0070 -14.3190 25.0960 ho 1 XAI 0.479000
18 H091 14.6980 -12.4770 22.8650 ho 1 XAI 0.449000
@<TRIPOS>BOND
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2 1 10 1
3 1 11 1
4 1 12 1
5 2 3 1
6 2 4 1
7 2 9 1
8 3 13 1
9 3 14 1
10 3 15 1
11 4 5 1
12 4 8 1
13 4 16 1
14 5 6 1
15 5 7 1
16 8 17 1
17 9 18 1
@<TRIPOS>SUBSTRUCTURE
1 XAI 1 TEMP 0 **** **** 0 ROOT