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XGQ.mol2
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@<TRIPOS>MOLECULE
XGQ
29 30 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C9 118.5150 -38.5310 1.1610 ce 1 XGQ -0.101200
2 C3 116.4650 -38.9150 -2.8470 ca 1 XGQ -0.178000
3 C4 116.9800 -38.9580 -1.5650 ca 1 XGQ -0.064500
4 C6 119.1990 -39.0040 -2.4450 ca 1 XGQ -0.064500
5 C8 118.9410 -39.0730 0.0120 cf 1 XGQ -0.205200
6 C11 116.6520 -37.6990 2.5590 ca 1 XGQ -0.122000
7 C13 115.3380 -35.7580 1.9620 ca 1 XGQ -0.118600
8 C18 117.1310 -36.5290 0.5270 ca 1 XGQ -0.122000
9 C17 116.1140 -35.6330 0.8100 ca 1 XGQ -0.096500
10 C14 114.2220 -34.7640 2.2710 c 1 XGQ 0.712600
11 C2 117.3240 -38.9030 -3.9460 ca 1 XGQ 0.123100
12 C10 117.4130 -37.5890 1.3930 ca 1 XGQ -0.116800
13 C12 115.6260 -36.8070 2.8300 ca 1 XGQ -0.096500
14 C5 118.6990 -38.9520 -3.7360 ca 1 XGQ -0.178000
15 C7 118.3590 -38.9870 -1.3310 ca 1 XGQ -0.062800
16 O15 113.5580 -34.9810 3.3030 o 1 XGQ -0.718000
17 O16 114.0760 -33.8250 1.4650 o 1 XGQ -0.718000
18 H9 119.0630 -38.8140 2.0550 ha 1 XGQ 0.157000
19 H3 115.3940 -38.9010 -3.0030 ha 1 XGQ 0.114000
20 H4 116.2930 -38.9830 -0.7290 ha 1 XGQ 0.119500
21 H6 120.2720 -39.0530 -2.3010 ha 1 XGQ 0.119500
22 H8 119.8410 -39.6780 0.0750 ha 1 XGQ 0.154000
23 H11 116.8640 -38.4990 3.2590 ha 1 XGQ 0.089500
24 H18 117.7240 -36.3980 -0.3690 ha 1 XGQ 0.089500
25 H17 115.9230 -34.8160 0.1270 ha 1 XGQ 0.128000
26 H12 115.0440 -36.9200 3.7350 ha 1 XGQ 0.128000
27 H5 119.3810 -38.9570 -4.5790 ha 1 XGQ 0.114000
28 H1 117.4590 -38.8610 -5.8520 ho 1 XGQ 0.454000
29 O1 116.7730 -38.8560 -5.1740 oh 1 XGQ -0.539100
@<TRIPOS>BOND
1 1 5 2
2 1 12 1
3 1 18 1
4 2 3 ar
5 2 11 ar
6 2 19 1
7 3 15 ar
8 3 20 1
9 4 14 ar
10 4 15 ar
11 4 21 1
12 5 15 1
13 5 22 1
14 6 12 ar
15 6 13 ar
16 6 23 1
17 7 9 ar
18 7 10 1
19 7 13 ar
20 8 9 ar
21 8 12 ar
22 8 24 1
23 9 25 1
24 10 16 1
25 10 17 1
26 11 14 ar
27 11 29 1
28 13 26 1
29 14 27 1
30 28 29 1
@<TRIPOS>SUBSTRUCTURE
1 XGQ 1 TEMP 0 **** **** 0 ROOT