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X3T.mol2
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@<TRIPOS>MOLECULE
X3T
16 16 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C02 -18.8460 2.5960 -3.8320 c6 1 X3T 0.470400
2 C04 -19.0900 3.6170 -2.7590 c2 1 X3T -0.285200
3 C05 -19.5470 3.3130 -1.5470 c2 1 X3T -0.189700
4 C06 -19.8700 1.9180 -1.1210 c6 1 X3T -0.031000
5 C07 -19.6310 0.8960 -2.1830 c2 1 X3T -0.189700
6 C08 -19.1750 1.1980 -3.3960 c2 1 X3T -0.285200
7 O01 -19.5640 2.9330 -5.0210 oh 1 X3T -0.637000
8 O03 -17.4960 2.6710 -4.2960 oh 1 X3T -0.637000
9 H1 -18.8650 4.6400 -3.0410 ha 1 X3T 0.197500
10 H2 -19.7010 4.0980 -0.8150 ha 1 X3T 0.179000
11 H3 -20.9160 1.8660 -0.7900 hc 1 X3T 0.063700
12 H4 -19.2920 1.6630 -0.2240 hc 1 X3T 0.063700
13 H5 -19.8550 -0.1350 -1.9310 ha 1 X3T 0.179000
14 H6 -19.0160 0.4320 -4.1480 ha 1 X3T 0.197500
15 H7 -20.5060 2.9110 -4.8080 ho 1 X3T 0.452000
16 H8 -16.9200 2.4610 -3.5490 ho 1 X3T 0.452000
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 2
6 2 9 1
7 3 4 1
8 3 10 1
9 4 5 1
10 4 11 1
11 4 12 1
12 5 6 2
13 5 13 1
14 6 14 1
15 7 15 1
16 8 16 1
@<TRIPOS>SUBSTRUCTURE
1 X3T 1 TEMP 0 **** **** 0 ROOT