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X9J.mol2
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@<TRIPOS>MOLECULE
X9J
58 62 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C2 -15.6350 7.4950 -14.8730 ca 1 X9J -0.107000
2 C3 -15.3240 6.4930 -15.7900 cp 1 X9J -0.004000
3 C7 -14.6670 7.9930 -14.0150 ca 1 X9J -0.070000
4 C9 -13.2950 8.1750 -10.9330 c 1 X9J 0.531600
5 C10 -13.7410 9.1230 -9.8670 cc 1 X9J 0.416500
6 C13 -14.2290 10.7200 -8.6410 cd 1 X9J 0.559300
7 C16 -14.4040 12.1300 -8.1650 c3 1 X9J -0.072300
8 C19 -14.9330 12.1590 -6.7330 c3 1 X9J -0.084767
9 C21 -16.3550 5.9510 -16.6900 cp 1 X9J -0.005000
10 C22 -17.6370 5.6380 -16.2440 ca 1 X9J -0.145000
11 N29 -15.0960 5.8890 -18.8980 na 1 X9J -0.311600
12 C30 -14.6610 5.5260 -21.2970 cc 1 X9J -0.254900
13 C31 -13.3640 5.9900 -21.4240 cd 1 X9J -0.152000
14 C34 -15.0020 5.1050 -22.5980 cc 1 X9J 0.300900
15 N1 -12.7740 8.7830 -12.0020 ns 1 X9J -0.490900
16 C4 -14.0210 5.9990 -15.8260 ca 1 X9J -0.151000
17 C5 -13.0830 6.5140 -14.9570 ca 1 X9J 0.178000
18 C6 -13.3640 7.5100 -14.0330 ca 1 X9J -0.138300
19 O11 -13.4210 6.9760 -10.7880 o 1 X9J -0.536100
20 N12 -13.6880 10.4070 -9.8590 nd 1 X9J -0.719000
21 N14 -14.5830 9.6700 -7.9640 nc 1 X9J -0.360300
22 O15 -14.2650 8.6150 -8.7700 os 1 X9J -0.039700
23 C17 -13.0470 12.8400 -8.2350 c3 1 X9J -0.084767
24 C18 -15.3980 12.8280 -9.1020 c3 1 X9J -0.084767
25 F20 -11.8360 6.0190 -15.0040 f 1 X9J -0.179000
26 C23 -18.5930 5.1150 -17.1160 ca 1 X9J 0.323900
27 N24 -18.3870 4.8780 -18.4040 nb 1 X9J -0.601000
28 C25 -16.1460 5.7040 -18.0410 ca 1 X9J -0.119200
29 C26 -17.1750 5.1780 -18.8490 ca 1 X9J 0.477000
30 N27 -16.7430 5.0480 -20.1370 nd 1 X9J -0.640700
31 C28 -15.5060 5.4810 -20.1310 cc 1 X9J 0.535400
32 N32 -13.0260 5.8340 -22.7080 na 1 X9J 0.141800
33 N33 -14.0060 5.2950 -23.4340 nd 1 X9J -0.522800
34 H1 -16.6370 7.9020 -14.8370 ha 1 X9J 0.127000
35 H2 -14.9350 8.7760 -13.3190 ha 1 X9J 0.121000
36 H3 -11.6490 7.2190 -12.7720 h1 1 X9J 0.072200
37 H4 -11.6210 8.7060 -13.6920 h1 1 X9J 0.072200
38 H5 -14.2480 11.6700 -6.0390 hc 1 X9J 0.044478
39 H6 -15.0470 13.1950 -6.4140 hc 1 X9J 0.044478
40 H7 -15.9060 11.6750 -6.6490 hc 1 X9J 0.044478
41 H8 -17.8980 5.7760 -15.2030 ha 1 X9J 0.127000
42 H9 -14.1900 6.2690 -18.6700 hn 1 X9J 0.359000
43 H10 -12.6760 6.4020 -20.7030 h4 1 X9J 0.151000
44 H11 -15.9360 4.6820 -22.9340 h4 1 X9J 0.063100
45 H12 -11.8960 6.3030 -24.3750 h1 1 X9J 0.061033
46 H13 -11.3260 7.0240 -22.8610 h1 1 X9J 0.061033
47 H14 -11.0540 5.3000 -23.1800 h1 1 X9J 0.061033
48 H15 -12.7020 9.7900 -12.0100 hn 1 X9J 0.347500
49 H16 -13.7360 5.1990 -16.4970 ha 1 X9J 0.135000
50 H17 -12.3100 12.3550 -7.5930 hc 1 X9J 0.044478
51 H18 -12.6560 12.8600 -9.2520 hc 1 X9J 0.044478
52 H19 -13.1590 13.8710 -7.8980 hc 1 X9J 0.044478
53 H20 -15.5170 13.8690 -8.8000 hc 1 X9J 0.044478
54 H21 -15.0520 12.8160 -10.1360 hc 1 X9J 0.044478
55 H22 -16.3800 12.3530 -9.0630 hc 1 X9J 0.044478
56 H23 -19.5770 4.8720 -16.7320 h4 1 X9J 0.024100
57 C8 -12.2740 8.0380 -13.1290 c3 1 X9J 0.159300
58 C35 -11.7470 6.1290 -23.3140 c3 1 X9J 0.067900
@<TRIPOS>BOND
1 1 2 ar
2 1 3 ar
3 1 34 1
4 2 9 1
5 2 16 ar
6 3 18 ar
7 3 35 1
8 4 5 1
9 4 15 1
10 4 19 2
11 5 20 2
12 5 22 1
13 6 7 1
14 6 20 1
15 6 21 2
16 7 8 1
17 7 23 1
18 7 24 1
19 8 38 1
20 8 39 1
21 8 40 1
22 9 10 ar
23 9 28 ar
24 10 26 ar
25 10 41 1
26 11 28 1
27 11 31 1
28 11 42 1
29 12 13 2
30 12 14 1
31 12 31 1
32 13 32 1
33 13 43 1
34 14 33 2
35 14 44 1
36 15 48 1
37 15 57 1
38 16 17 ar
39 16 49 1
40 17 18 ar
41 17 25 1
42 18 57 1
43 21 22 1
44 23 50 1
45 23 51 1
46 23 52 1
47 24 53 1
48 24 54 1
49 24 55 1
50 26 27 ar
51 26 56 1
52 27 29 ar
53 28 29 ar
54 29 30 1
55 30 31 2
56 32 33 1
57 32 58 1
58 36 57 1
59 37 57 1
60 45 58 1
61 46 58 1
62 47 58 1
@<TRIPOS>SUBSTRUCTURE
1 X9J 1 TEMP 0 **** **** 0 ROOT