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XLO.mol2
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@<TRIPOS>MOLECULE
XLO
29 30 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C01 4.2780 1.2390 0.0660 ca 1 XLO -0.066000
2 C02 3.2230 2.1190 0.2770 ca 1 XLO -0.155000
3 C03 1.9150 1.6660 0.2620 ca 1 XLO -0.108000
4 C04 1.6380 0.3140 0.0300 ca 1 XLO -0.120800
5 C05 2.7130 -0.5530 -0.1770 ca 1 XLO -0.060000
6 C06 4.0320 -0.1100 -0.1670 ca 1 XLO -0.144600
7 C07 5.1800 -1.0850 -0.4060 c 1 XLO 0.713600
8 C08 0.2830 -0.2350 -0.0040 ce 1 XLO -0.079200
9 C09 -0.8590 0.4620 0.0700 cf 1 XLO -0.229200
10 C10 -2.1950 -0.1300 0.0680 ca 1 XLO -0.035800
11 C11 -2.4190 -1.4520 0.4700 ca 1 XLO -0.069000
12 C12 -3.6730 -2.0290 0.4730 ca 1 XLO -0.201000
13 C13 -4.7810 -1.2820 0.0760 ca 1 XLO 0.125100
14 C14 -4.6040 0.0400 -0.3200 ca 1 XLO -0.145000
15 C15 -3.3330 0.5880 -0.3170 ca 1 XLO 0.150000
16 O01 6.3300 -0.6080 -0.3780 o 1 XLO -0.719000
17 O02 4.8700 -2.2740 -0.6110 o 1 XLO -0.719000
18 O03 -6.0300 -1.7740 0.0620 oh 1 XLO -0.538100
19 CL1 -3.1850 2.2360 -0.8440 cl 1 XLO -0.211000
20 H1 5.2970 1.6020 0.0840 ha 1 XLO 0.129000
21 H2 3.4220 3.1680 0.4590 ha 1 XLO 0.088000
22 H3 1.1120 2.3720 0.4340 ha 1 XLO 0.088000
23 H4 2.5190 -1.6040 -0.3540 ha 1 XLO 0.127000
24 H5 0.2360 -1.3140 -0.1170 ha 1 XLO 0.165000
25 H6 -0.8150 1.5430 0.1300 ha 1 XLO 0.185000
26 H7 -1.5820 -2.0460 0.8110 ha 1 XLO 0.124000
27 H8 -3.7920 -3.0560 0.7980 ha 1 XLO 0.110000
28 H9 -5.4560 0.6300 -0.6290 ha 1 XLO 0.134000
29 H11 -6.0340 -2.6950 0.3460 ho 1 XLO 0.461000
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 20 1
4 2 3 ar
5 2 21 1
6 3 4 ar
7 3 22 1
8 4 5 ar
9 4 8 1
10 5 6 ar
11 5 23 1
12 6 7 1
13 7 16 1
14 7 17 1
15 8 9 2
16 8 24 1
17 9 10 1
18 9 25 1
19 10 11 ar
20 10 15 ar
21 11 12 ar
22 11 26 1
23 12 13 ar
24 12 27 1
25 13 14 ar
26 13 18 1
27 14 15 ar
28 14 28 1
29 15 19 1
30 18 29 1
@<TRIPOS>SUBSTRUCTURE
1 XLO 1 TEMP 0 **** **** 0 ROOT