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Copy pathXAJ.mol2
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XAJ.mol2
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@<TRIPOS>MOLECULE
XAJ
40 42 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C10 12.9190 103.0720 16.8010 cc 1 XAJ -0.150000
2 C12 11.7760 104.6800 15.1600 c3 1 XAJ 0.051200
3 C15 8.8600 102.5820 13.7440 ca 1 XAJ -0.063000
4 C17 7.4300 102.7900 11.6730 c3 1 XAJ 0.358300
5 C21 9.2370 104.4250 12.2920 ca 1 XAJ 0.099400
6 C22 10.2540 104.8330 13.1500 ca 1 XAJ 0.012100
7 C24 10.0730 106.2030 11.4870 cc 1 XAJ 0.550500
8 C01 9.9560 105.0890 17.7400 c3 1 XAJ -0.030800
9 C02 11.1350 104.1790 17.6330 cd 1 XAJ -0.044300
10 C03 11.6690 103.3640 18.6320 cc 1 XAJ -0.286600
11 C04 11.2150 103.1740 19.9970 c 1 XAJ 0.641700
12 C06 13.4030 103.4040 21.0600 c3 1 XAJ 0.182600
13 C07 13.2490 104.6770 21.8640 c3 1 XAJ -0.123100
14 C11 11.9410 104.0000 16.4800 cd 1 XAJ -0.183300
15 C13 10.6320 104.1750 14.3120 ca 1 XAJ -0.018300
16 C14 9.8890 103.0290 14.5840 ca 1 XAJ -0.100000
17 C16 8.5160 103.2640 12.5850 ca 1 XAJ -0.143300
18 F18 6.8800 101.6300 12.0810 f 1 XAJ -0.108667
19 F19 7.8770 102.5860 10.4090 f 1 XAJ -0.108667
20 F20 6.4180 103.6870 11.5710 f 1 XAJ -0.108667
21 N09 12.7610 102.7080 18.0950 na 1 XAJ -0.092000
22 N25 9.1530 105.3350 11.2360 nd 1 XAJ -0.557100
23 O05 12.1200 102.7320 20.9140 os 1 XAJ -0.488100
24 O08 10.0590 103.3310 20.3470 o 1 XAJ -0.416000
25 O23 10.7930 105.9820 12.6220 os 1 XAJ -0.291700
26 H101 13.7010 102.6500 16.1920 h4 1 XAJ 0.153000
27 H122 12.6970 104.5760 14.5790 hc 1 XAJ 0.064700
28 H121 11.6410 105.7560 15.3050 hc 1 XAJ 0.064700
29 H151 8.3250 101.6810 14.0100 ha 1 XAJ 0.137000
30 H241 10.3390 107.0750 10.9120 h5 1 XAJ 0.093800
31 H013 9.0460 104.5940 17.3900 hc 1 XAJ 0.051367
32 H012 9.7840 105.4010 18.7680 hc 1 XAJ 0.051367
33 H011 10.0980 105.9780 17.1220 hc 1 XAJ 0.051367
34 H062 14.0320 102.6780 21.5710 h1 1 XAJ 0.050700
35 H061 13.8350 103.6110 20.0820 h1 1 XAJ 0.050700
36 H073 14.2300 105.1330 22.0110 hc 1 XAJ 0.051367
37 H072 12.6150 105.3950 21.3410 hc 1 XAJ 0.051367
38 H071 12.8120 104.4700 22.8420 hc 1 XAJ 0.051367
39 H141 10.1160 102.4620 15.4760 ha 1 XAJ 0.137000
40 H091 13.2960 101.9910 18.5580 hn 1 XAJ 0.358000
@<TRIPOS>BOND
1 1 14 2
2 1 21 1
3 1 26 1
4 2 14 1
5 2 15 1
6 2 27 1
7 2 28 1
8 3 16 ar
9 3 17 ar
10 3 29 1
11 4 17 1
12 4 18 1
13 4 19 1
14 4 20 1
15 5 6 ar
16 5 17 ar
17 5 22 1
18 6 15 ar
19 6 25 1
20 7 22 2
21 7 25 1
22 7 30 1
23 8 9 1
24 8 31 1
25 8 32 1
26 8 33 1
27 9 10 2
28 9 14 1
29 10 11 1
30 10 21 1
31 11 23 1
32 11 24 2
33 12 13 1
34 12 23 1
35 12 34 1
36 12 35 1
37 13 36 1
38 13 37 1
39 13 38 1
40 15 16 ar
41 16 39 1
42 21 40 1
@<TRIPOS>SUBSTRUCTURE
1 XAJ 1 TEMP 0 **** **** 0 ROOT