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XH7.mol2
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@<TRIPOS>MOLECULE
XH7
15 15 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O01 -11.6290 13.2810 22.1960 o 1 XH7 -0.727500
2 C02 -10.6830 12.7800 21.5560 c 1 XH7 0.730000
3 O03 -10.3020 11.5940 21.5900 o 1 XH7 -0.727500
4 C04 -9.9290 13.7470 20.6160 c5 1 XH7 -0.204700
5 C05 -9.4320 15.0080 21.3220 c5 1 XH7 -0.063400
6 C06 -8.6350 15.8030 20.2990 c5 1 XH7 0.095600
7 S07 -7.7330 14.5630 19.2940 ss 1 XH7 -0.605000
8 C08 -8.7100 13.1470 19.9280 c5 1 XH7 0.140600
9 H041 -10.6360 14.0650 19.8390 hc 1 XH7 0.039700
10 H051 -10.2540 15.6040 21.7190 hc 1 XH7 0.053200
11 H052 -8.7860 14.7300 22.1610 hc 1 XH7 0.053200
12 H062 -9.2960 16.3800 19.6510 h1 1 XH7 0.042700
13 H061 -7.9240 16.4890 20.7570 h1 1 XH7 0.042700
14 H082 -8.9760 12.4980 19.0950 h1 1 XH7 0.065200
15 H081 -8.1040 12.5730 20.6270 h1 1 XH7 0.065200
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 4 5 1
5 4 8 1
6 4 9 1
7 5 6 1
8 5 10 1
9 5 11 1
10 6 7 1
11 6 12 1
12 6 13 1
13 7 8 1
14 8 14 1
15 8 15 1
@<TRIPOS>SUBSTRUCTURE
1 XH7 1 TEMP 0 **** **** 0 ROOT