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X34.mol2
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@<TRIPOS>MOLECULE
X34
26 26 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C5 1.3280 -22.0510 -0.5890 c6 1 X34 0.161300
2 C4 0.4230 -23.2560 -0.3360 c6 1 X34 0.216300
3 C3 -0.6800 -22.8250 0.6260 c6 1 X34 0.171300
4 C2 -0.0670 -22.2640 1.9030 c6 1 X34 0.054300
5 C1 0.9520 -21.1570 1.5900 c6 1 X34 0.377300
6 O5 1.8710 -21.5720 0.6370 os 1 X34 -0.433000
7 C6 2.4970 -22.3250 -1.5100 c3 1 X34 -0.079100
8 O3 -1.5370 -23.9010 0.8900 oh 1 X34 -0.672000
9 O2 -1.1260 -21.7550 2.6900 oh 1 X34 -0.749000
10 O6 2.2170 -26.4540 0.3550 o 1 X34 -0.705867
11 O7 1.7920 -25.4880 -1.8740 o 1 X34 -0.705867
12 O8 -0.0750 -26.3270 -0.5370 o 1 X34 -0.705867
13 O4 1.1780 -24.3140 0.2370 os 1 X34 -0.587700
14 H5 0.7020 -21.2770 -1.0510 h1 1 X34 0.028700
15 H4 -0.0290 -23.5540 -1.2890 h1 1 X34 0.064700
16 H3 -1.2270 -22.0110 0.1230 h1 1 X34 0.020700
17 H2 0.4570 -23.0710 2.4290 h1 1 X34 0.092700
18 H1 1.5470 -20.9520 2.4920 h2 1 X34 0.051700
19 H63 3.0680 -21.4100 -1.6690 hc 1 X34 0.049367
20 H62 3.1640 -23.0830 -1.1040 hc 1 X34 0.049367
21 H61 2.1410 -22.6700 -2.4790 hc 1 X34 0.049367
22 HO3 -2.1960 -23.6020 1.5250 ho 1 X34 0.493000
23 HO2 -0.8470 -21.7210 3.6110 ho 1 X34 0.501000
24 O1 0.3210 -19.9900 1.1460 oh 1 X34 -0.757000
25 HO1 -0.5090 -19.9010 1.6300 ho 1 X34 0.518000
26 S1 1.2780 -25.7710 -0.5310 s6 1 X34 1.497300
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 14 1
5 2 3 1
6 2 13 1
7 2 15 1
8 3 4 1
9 3 8 1
10 3 16 1
11 4 5 1
12 4 9 1
13 4 17 1
14 5 6 1
15 5 18 1
16 5 24 1
17 7 19 1
18 7 20 1
19 7 21 1
20 8 22 1
21 9 23 1
22 10 26 1
23 11 26 1
24 12 26 1
25 13 26 1
26 24 25 1
@<TRIPOS>SUBSTRUCTURE
1 X34 1 TEMP 0 **** **** 0 ROOT