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XDZ.mol2
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@<TRIPOS>MOLECULE
XDZ
47 49 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N1 -11.2090 17.4320 -22.8910 na 1 XDZ -0.051700
2 C4 -9.8990 17.6540 -22.7070 cc 1 XDZ -0.047100
3 C5 -11.8740 16.1640 -22.7690 c3 1 XDZ -0.023400
4 C6 -12.1610 15.5560 -24.1430 c 1 XDZ 0.579100
5 C7 -13.5900 13.9070 -25.3050 c3 1 XDZ 0.114700
6 C8 -14.6640 14.6920 -26.0670 c3 1 XDZ -0.085400
7 C10 -16.0080 13.0310 -27.5290 c3 1 XDZ -0.071900
8 C13 -14.0110 12.5150 -24.8400 c3 1 XDZ -0.085400
9 C15 -13.1510 18.8370 -23.6070 ca 1 XDZ -0.113000
10 C17 -12.5310 21.1270 -24.0240 ca 1 XDZ -0.032900
11 O1 -8.1470 20.8150 -23.1130 o 1 XDZ -0.473100
12 C1 -8.3290 19.6450 -22.8610 c 1 XDZ 0.571300
13 C2 -7.1170 18.8200 -22.3760 c3 1 XDZ 0.196000
14 F1 -6.0070 19.5440 -22.4100 f 1 XDZ -0.107667
15 F2 -7.3020 18.4050 -21.1190 f 1 XDZ -0.107667
16 F3 -6.9230 17.7370 -23.1350 f 1 XDZ -0.107667
17 C3 -9.5980 18.9810 -22.9640 cd 1 XDZ -0.258400
18 N2 -13.1420 14.6490 -24.1350 ns 1 XDZ -0.505900
19 C9 -14.9420 14.1250 -27.4590 c3 1 XDZ -0.066900
20 C11 -15.9830 12.0070 -26.3920 c3 1 XDZ -0.071900
21 C12 -14.5930 11.5930 -25.9100 c3 1 XDZ -0.066900
22 O2 -11.5040 15.8710 -25.1210 o 1 XDZ -0.568100
23 C14 -11.8190 18.6000 -23.2970 ca 1 XDZ -0.051200
24 C16 -13.5040 20.1220 -23.9740 ca 1 XDZ -0.073000
25 BR1 -13.0640 22.8710 -24.5260 br 1 XDZ -0.096100
26 C18 -11.2030 20.8990 -23.7210 ca 1 XDZ -0.029000
27 C19 -10.8390 19.6040 -23.3490 ca 1 XDZ -0.040800
28 H1 -9.2630 16.8410 -22.3930 h4 1 XDZ 0.229000
29 H2 -12.7870 16.2830 -22.1820 h1 1 XDZ 0.078700
30 H3 -11.2260 15.4850 -22.2120 h1 1 XDZ 0.078700
31 H4 -12.7250 13.8020 -25.9670 h1 1 XDZ 0.078700
32 H5 -14.3080 15.7200 -26.1710 hc 1 XDZ 0.043200
33 H6 -15.5830 14.7430 -25.4740 hc 1 XDZ 0.043200
34 H7 -16.9990 13.4920 -27.5540 hc 1 XDZ 0.037950
35 H8 -14.7540 12.6180 -24.0400 hc 1 XDZ 0.043200
36 H9 -13.1370 12.0360 -24.3890 hc 1 XDZ 0.043200
37 H10 -13.9020 18.0580 -23.5680 ha 1 XDZ 0.117000
38 H11 -13.6640 14.5170 -23.2810 hn 1 XDZ 0.308500
39 H12 -14.0010 13.7510 -27.8750 hc 1 XDZ 0.043700
40 H13 -16.5430 12.3930 -25.5340 hc 1 XDZ 0.037950
41 H14 -16.5330 11.1220 -26.7210 hc 1 XDZ 0.037950
42 H15 -14.6580 10.5960 -25.4690 hc 1 XDZ 0.043700
43 H16 -13.9000 11.5000 -26.7530 hc 1 XDZ 0.043700
44 H17 -14.5340 20.3400 -24.2200 ha 1 XDZ 0.130000
45 H18 -10.4720 21.6920 -23.7690 ha 1 XDZ 0.153000
46 H19 -15.8980 12.5110 -28.4850 hc 1 XDZ 0.037950
47 H20 -15.2470 14.9370 -28.1230 hc 1 XDZ 0.043700
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 23 1
4 2 17 2
5 2 28 1
6 3 4 1
7 3 29 1
8 3 30 1
9 4 18 1
10 4 22 2
11 5 6 1
12 5 8 1
13 5 18 1
14 5 31 1
15 6 19 1
16 6 32 1
17 6 33 1
18 7 19 1
19 7 20 1
20 7 34 1
21 7 46 1
22 8 21 1
23 8 35 1
24 8 36 1
25 9 23 ar
26 9 24 ar
27 9 37 1
28 10 24 ar
29 10 25 1
30 10 26 ar
31 11 12 2
32 12 13 1
33 12 17 1
34 13 14 1
35 13 15 1
36 13 16 1
37 17 27 1
38 18 38 1
39 19 39 1
40 19 47 1
41 20 21 1
42 20 40 1
43 20 41 1
44 21 42 1
45 21 43 1
46 23 27 ar
47 24 44 1
48 26 27 ar
49 26 45 1
@<TRIPOS>SUBSTRUCTURE
1 XDZ 1 TEMP 0 **** **** 0 ROOT