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Copy pathXKN.mol2
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XKN.mol2
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@<TRIPOS>MOLECULE
XKN
69 73 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 30.9150 8.0730 26.7530 c1 1 XKN -0.198000
2 C10 25.5070 3.5790 25.5510 c6 1 XKN 0.069700
3 C11 26.0980 4.7500 24.7640 c3 1 XKN -0.101100
4 C12 23.6580 2.4780 24.3940 c 1 XKN 0.617700
5 C13 23.1770 1.5320 23.3340 ca 1 XKN -0.168600
6 C14 22.2690 0.5390 23.6830 ca 1 XKN -0.004000
7 C15 21.7730 -0.2820 22.6740 ca 1 XKN 0.060400
8 C16 20.7440 -1.7470 21.4980 cc 1 XKN 0.436700
9 C18 22.9070 -1.7630 18.7100 ca 1 XKN -0.155300
10 C19 23.3360 -3.0550 19.0620 ca 1 XKN 0.162100
11 C21 24.5840 -3.5170 18.6460 ca 1 XKN -0.194000
12 C22 25.4020 -2.6960 17.8720 ca 1 XKN -0.059000
13 C23 24.9860 -1.4230 17.5090 ca 1 XKN -0.148000
14 C24 23.7400 -0.9690 17.9330 ca 1 XKN -0.060000
15 C25 22.1680 -0.0760 21.3320 ca 1 XKN -0.065200
16 C26 23.0610 0.9290 20.9710 ca 1 XKN -0.112000
17 C27 23.5650 1.7190 21.9930 ca 1 XKN -0.082000
18 C28 25.9870 1.6440 24.0640 c6 1 XKN 0.070000
19 C29 26.8320 1.0270 25.1800 c6 1 XKN 0.156800
20 C3 30.3820 5.5480 27.2500 ca 1 XKN 0.016000
21 C30 29.7020 4.7710 26.2980 ca 1 XKN -0.030000
22 C4 30.7550 4.9700 28.4630 ca 1 XKN 0.012000
23 C5 30.4390 3.6340 28.6830 ca 1 XKN -0.345500
24 C6 29.7720 2.8580 27.7430 ca 1 XKN 0.024000
25 C7 29.3980 3.4360 26.5310 ca 1 XKN -0.106300
26 C9 26.4480 2.9290 26.5790 c6 1 XKN 0.161800
27 N1 27.4580 2.0150 26.0500 n3 1 XKN -0.738600
28 N2 24.9870 2.5470 24.6370 n 1 XKN -0.412800
29 N3 20.8770 -1.3420 22.7400 nd 1 XKN -0.576100
30 N4 21.4860 -1.0300 20.6040 na 1 XKN -0.183600
31 O1 31.9800 3.6060 30.8230 o 1 XKN -0.545500
32 O2 30.8870 1.4800 30.1350 o 1 XKN -0.545500
33 O3 22.4650 -3.7860 19.8050 os 1 XKN -0.356100
34 O4 22.8340 3.1780 24.9960 o 1 XKN -0.602100
35 F1 29.6170 3.2790 31.0960 f 1 XKN -0.265900
36 H1 31.1290 9.0970 26.5510 ha 1 XKN 0.262000
37 H2 24.6480 3.9480 26.1070 h1 1 XKN 0.092700
38 H3 26.5420 5.4750 25.4490 hc 1 XKN 0.040033
39 H4 26.8680 4.4360 24.0610 hc 1 XKN 0.040033
40 H5 25.3110 5.2500 24.1970 hc 1 XKN 0.040033
41 H6 21.9590 0.4070 24.7120 ha 1 XKN 0.141000
42 H7 20.1230 -2.5660 21.1700 h5 1 XKN 0.064800
43 H8 21.3350 -0.3190 18.6540 h1 1 XKN 0.066200
44 H9 20.7740 -1.9700 18.9180 h1 1 XKN 0.066200
45 H10 21.9970 -5.4940 20.7660 h1 1 XKN 0.046033
46 H11 23.0080 -5.7400 19.3200 h1 1 XKN 0.046033
47 H12 23.7320 -5.0950 20.8180 h1 1 XKN 0.046033
48 H13 24.9210 -4.5070 18.9130 ha 1 XKN 0.121000
49 H14 26.3690 -3.0660 17.5550 ha 1 XKN 0.116000
50 H15 25.6210 -0.7880 16.9050 ha 1 XKN 0.120000
51 H16 23.4040 0.0240 17.6580 ha 1 XKN 0.114000
52 H17 23.3560 1.0940 19.9450 ha 1 XKN 0.119000
53 H18 24.2690 2.5060 21.7540 ha 1 XKN 0.114000
54 H19 25.4850 0.8560 23.5120 h1 1 XKN 0.055200
55 H20 26.6190 2.1940 23.3620 h1 1 XKN 0.055200
56 H21 26.1820 0.3960 25.7950 h1 1 XKN 0.063200
57 H22 27.6040 0.3920 24.7420 h1 1 XKN 0.063200
58 H23 29.4060 5.2280 25.3630 ha 1 XKN 0.124000
59 H24 31.2790 5.5480 29.2100 ha 1 XKN 0.146000
60 H25 29.5380 1.8230 27.9470 ha 1 XKN 0.153000
61 H26 29.3140 1.7920 25.1800 h1 1 XKN 0.043200
62 H27 28.5020 3.2390 24.6100 h1 1 XKN 0.043200
63 H28 26.9340 3.7130 27.1600 h1 1 XKN 0.064200
64 H29 25.8260 2.3500 27.2680 h1 1 XKN 0.064200
65 C17 21.5610 -1.2570 19.1620 c3 1 XKN 0.147900
66 C8 28.6680 2.6160 25.4970 c3 1 XKN 0.223100
67 S1 30.8940 2.9060 30.2150 sy 1 XKN 1.366400
68 C2 30.6780 6.9160 26.9820 cg 1 XKN -0.145000
69 C20 22.8360 -5.1080 20.1940 c3 1 XKN 0.149900
@<TRIPOS>BOND
1 1 36 1
2 1 68 3
3 2 3 1
4 2 26 1
5 2 28 1
6 2 37 1
7 3 38 1
8 3 39 1
9 3 40 1
10 4 5 1
11 4 28 1
12 4 34 2
13 5 6 ar
14 5 17 ar
15 6 7 ar
16 6 41 1
17 7 15 ar
18 7 29 1
19 8 29 2
20 8 30 1
21 8 42 1
22 9 10 ar
23 9 14 ar
24 9 65 1
25 10 11 ar
26 10 33 1
27 11 12 ar
28 11 48 1
29 12 13 ar
30 12 49 1
31 13 14 ar
32 13 50 1
33 14 51 1
34 15 16 ar
35 15 30 1
36 16 17 ar
37 16 52 1
38 17 53 1
39 18 19 1
40 18 28 1
41 18 54 1
42 18 55 1
43 19 27 1
44 19 56 1
45 19 57 1
46 20 21 ar
47 20 22 ar
48 20 68 1
49 21 25 ar
50 21 58 1
51 22 23 ar
52 22 59 1
53 23 24 ar
54 23 67 1
55 24 25 ar
56 24 60 1
57 25 66 1
58 26 27 1
59 26 63 1
60 26 64 1
61 27 66 1
62 30 65 1
63 31 67 2
64 32 67 2
65 33 69 1
66 35 67 1
67 43 65 1
68 44 65 1
69 45 69 1
70 46 69 1
71 47 69 1
72 61 66 1
73 62 66 1
@<TRIPOS>SUBSTRUCTURE
1 XKN 1 TEMP 0 **** **** 0 ROOT