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X98.mol2
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@<TRIPOS>MOLECULE
X98
61 65 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C -1.8210 0.3630 0.1250 c 1 X98 0.618100
2 O -2.2320 0.2210 1.2710 o 1 X98 -0.610100
3 C1 -0.3920 0.0510 -0.2600 c3 1 X98 -0.177400
4 C2 0.4520 -0.3110 0.9530 c3 1 X98 0.098000
5 N3 1.8260 -0.6160 0.5620 n 1 X98 -0.279000
6 C4 2.7200 0.4240 0.5440 c 1 X98 0.434700
7 C5 4.1080 0.0620 0.1740 cc 1 X98 0.425900
8 N6 4.4610 -1.1390 -0.1100 nd 1 X98 -0.517100
9 C7 3.5310 -2.1420 -0.1220 ca 1 X98 0.055400
10 C8 3.9470 -3.4310 -0.4740 ca 1 X98 -0.033000
11 C9 3.0430 -4.4680 -0.5270 ca 1 X98 -0.144000
12 C10 1.7020 -4.2200 -0.2320 ca 1 X98 -0.060000
13 C11 1.2700 -2.9570 0.1230 ca 1 X98 -0.158000
14 C12 2.1830 -1.9000 0.1920 ca 1 X98 0.065600
15 O13 2.3890 1.5610 0.8390 o 1 X98 -0.531000
16 C14 5.1480 1.1090 0.1770 ca 1 X98 -0.126900
17 C15 6.4120 0.7930 0.6800 ca 1 X98 -0.067500
18 C16 7.4340 1.7290 0.6630 ca 1 X98 -0.122000
19 C17 7.2130 2.9900 0.1250 ca 1 X98 -0.094000
20 C18 5.9640 3.3080 -0.3920 ca 1 X98 -0.122000
21 C19 4.9330 2.3800 -0.3590 ca 1 X98 -0.067500
22 N -2.6070 0.8230 -0.8590 n 1 X98 -0.396800
23 CA -3.9910 1.1520 -0.6000 c5 1 X98 0.033700
24 C3 -4.8070 -0.1210 -0.3800 c 1 X98 0.599100
25 O1 -4.4230 -1.2010 -0.8120 o 1 X98 -0.606100
26 CB -4.4160 1.8710 -1.8890 c5 1 X98 -0.084400
27 CG -3.5750 1.1890 -2.9630 c5 1 X98 -0.093400
28 CD -2.2420 0.9330 -2.2670 c5 1 X98 0.109000
29 N1 -5.9700 0.0210 0.2680 n 1 X98 -0.413800
30 CD1 -6.8440 -1.1220 0.5160 c5 1 X98 0.102000
31 CA1 -6.5170 1.2660 0.8030 c5 1 X98 0.102000
32 CB1 -7.9650 0.9060 1.1090 c5 1 X98 -0.094400
33 CG1 -7.8830 -0.5700 1.4860 c5 1 X98 -0.094400
34 H1 -0.3860 -0.7660 -0.9900 hc 1 X98 0.071200
35 H1A 0.0450 0.9110 -0.7750 hc 1 X98 0.071200
36 H2 0.4820 0.5110 1.6620 h1 1 X98 0.084700
37 H2A 0.0450 -1.1670 1.4860 h1 1 X98 0.084700
38 H8 4.9930 -3.5840 -0.7040 ha 1 X98 0.133000
39 H9 3.3670 -5.4630 -0.8000 ha 1 X98 0.123000
40 H10 0.9800 -5.0230 -0.2800 ha 1 X98 0.119000
41 H11 0.2210 -2.8110 0.3360 ha 1 X98 0.131000
42 H15 6.5900 -0.1900 1.0970 ha 1 X98 0.123500
43 H16 8.4030 1.4720 1.0690 ha 1 X98 0.114000
44 H17 8.0100 3.7210 0.1070 ha 1 X98 0.112000
45 H18 5.7880 4.2840 -0.8240 ha 1 X98 0.114000
46 H19 3.9730 2.6440 -0.7770 ha 1 X98 0.123500
47 HA -4.0670 1.8110 0.2680 h1 1 X98 0.085700
48 HB2 -5.4870 1.8040 -2.0790 hc 1 X98 0.057700
49 HB3 -4.1590 2.9280 -1.8090 hc 1 X98 0.057700
50 HG2 -4.0320 0.2460 -3.2620 hc 1 X98 0.062200
51 HG3 -3.4570 1.8000 -3.8570 hc 1 X98 0.062200
52 HD2 -1.5440 1.7610 -2.4190 h1 1 X98 0.048200
53 HD3 -1.7640 0.0210 -2.6260 h1 1 X98 0.048200
54 HD -7.3060 -1.4580 -0.4160 h1 1 X98 0.051450
55 HDA -6.2850 -1.9600 0.9310 h1 1 X98 0.051450
56 HA1 -5.9860 1.5660 1.7110 h1 1 X98 0.051450
57 HAA -6.4450 2.0840 0.0850 h1 1 X98 0.051450
58 HB -8.3860 1.5310 1.8950 hc 1 X98 0.054450
59 HBA -8.5790 1.0330 0.2140 hc 1 X98 0.054450
60 HG -8.8380 -1.0880 1.4030 hc 1 X98 0.054450
61 HGA -7.5340 -0.6790 2.5150 hc 1 X98 0.054450
@<TRIPOS>BOND
1 1 2 2
2 1 3 1
3 1 22 1
4 3 4 1
5 3 34 1
6 3 35 1
7 4 5 1
8 4 36 1
9 4 37 1
10 5 6 1
11 5 14 1
12 6 7 1
13 6 15 2
14 7 8 2
15 7 16 1
16 8 9 1
17 9 10 ar
18 9 14 ar
19 10 11 ar
20 10 38 1
21 11 12 ar
22 11 39 1
23 12 13 ar
24 12 40 1
25 13 14 ar
26 13 41 1
27 16 17 ar
28 16 21 ar
29 17 18 ar
30 17 42 1
31 18 19 ar
32 18 43 1
33 19 20 ar
34 19 44 1
35 20 21 ar
36 20 45 1
37 21 46 1
38 22 23 1
39 22 28 1
40 23 24 1
41 23 26 1
42 23 47 1
43 24 25 2
44 24 29 1
45 26 27 1
46 26 48 1
47 26 49 1
48 27 28 1
49 27 50 1
50 27 51 1
51 28 52 1
52 28 53 1
53 29 30 1
54 29 31 1
55 30 33 1
56 30 54 1
57 30 55 1
58 31 32 1
59 31 56 1
60 31 57 1
61 32 33 1
62 32 58 1
63 32 59 1
64 33 60 1
65 33 61 1
@<TRIPOS>SUBSTRUCTURE
1 X98 1 TEMP 0 **** **** 0 ROOT