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XFJ.mol2
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@<TRIPOS>MOLECULE
XFJ
51 53 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N01 4.2520 -1.3890 -0.2570 nb 1 XFJ -0.753500
2 C02 5.3800 -2.0530 -0.4790 ca 1 XFJ 0.600400
3 N02 5.2990 -3.1790 -1.2480 nv 1 XFJ -1.054400
4 C03 6.6220 -1.6090 0.0100 ca 1 XFJ -0.231500
5 C04 6.6750 -0.4440 0.7470 ca 1 XFJ 0.001200
6 C05 5.4790 0.2500 0.9690 ca 1 XFJ -0.214500
7 C06 4.3020 -0.2590 0.4510 ca 1 XFJ 0.396800
8 C07 7.9660 0.0630 1.3120 c3 1 XFJ -0.053800
9 C08 2.9980 0.4660 0.6300 c3 1 XFJ -0.124200
10 C09 2.4980 1.0640 -0.6910 c3 1 XFJ -0.023100
11 N11 0.0210 3.7930 0.0450 nb 1 XFJ -0.665000
12 C12 1.1450 3.1190 -0.1540 ca 1 XFJ 0.334400
13 C13 1.1890 1.7760 -0.5170 ca 1 XFJ -0.129300
14 C14 -0.0280 1.1240 -0.6720 ca 1 XFJ -0.072000
15 C15 -1.2220 1.8080 -0.4710 ca 1 XFJ -0.129300
16 C16 -1.1290 3.1480 -0.1100 ca 1 XFJ 0.334400
17 C17 -2.5520 1.1300 -0.6100 c3 1 XFJ -0.023100
18 C18 -2.8870 0.2600 0.6090 c3 1 XFJ -0.124200
19 N21 -5.2880 0.4060 0.4920 nb 1 XFJ -0.753500
20 C22 -6.4960 -0.1200 0.3240 ca 1 XFJ 0.600400
21 N22 -7.5620 0.7290 0.4130 nv 1 XFJ -1.054400
22 C23 -6.6930 -1.4960 0.1080 ca 1 XFJ -0.231500
23 C24 -5.5970 -2.3330 0.0750 ca 1 XFJ 0.001200
24 C25 -4.3300 -1.7670 0.2580 ca 1 XFJ -0.214500
25 C26 -4.2260 -0.4030 0.4590 ca 1 XFJ 0.396800
26 HN02 4.3870 -3.5990 -1.3270 hn 1 XFJ 0.467750
27 HN0A 6.0510 -3.8440 -1.1780 hn 1 XFJ 0.467750
28 H03 7.5210 -2.1800 -0.1900 ha 1 XFJ 0.119000
29 H05 5.4730 1.1700 1.5400 ha 1 XFJ 0.121500
30 H07 8.0840 1.1300 1.1240 hc 1 XFJ 0.046700
31 H07A 7.9900 -0.0750 2.3950 hc 1 XFJ 0.046700
32 H07B 8.8240 -0.4570 0.8910 hc 1 XFJ 0.046700
33 H08 2.2460 -0.2270 1.0180 hc 1 XFJ 0.056200
34 H08A 3.1110 1.2590 1.3720 hc 1 XFJ 0.056200
35 H09 3.2480 1.7580 -1.0790 hc 1 XFJ 0.057700
36 H09A 2.3930 0.2660 -1.4290 hc 1 XFJ 0.057700
37 H12 2.0700 3.6740 -0.0270 h4 1 XFJ 0.017600
38 H14 -0.0460 0.0780 -0.9620 ha 1 XFJ 0.119000
39 H16 -2.0350 3.7240 0.0540 h4 1 XFJ 0.017600
40 H17 -3.3370 1.8780 -0.7400 hc 1 XFJ 0.057700
41 H17A -2.5560 0.5060 -1.5070 hc 1 XFJ 0.057700
42 H18 -2.1110 -0.4960 0.7440 hc 1 XFJ 0.056200
43 H18A -2.8870 0.8850 1.5060 hc 1 XFJ 0.056200
44 HN22 -7.3580 1.7070 0.2890 hn 1 XFJ 0.467750
45 HN2A -8.4260 0.4360 -0.0110 hn 1 XFJ 0.467750
46 H23 -7.6940 -1.8850 -0.0330 ha 1 XFJ 0.119000
47 H25 -3.4410 -2.3860 0.2340 ha 1 XFJ 0.121500
48 H27 -5.1020 -4.1520 -0.9490 hc 1 XFJ 0.046700
49 H27A -5.4580 -4.3600 0.7550 hc 1 XFJ 0.046700
50 H27B -6.7740 -4.0780 -0.3860 hc 1 XFJ 0.046700
51 C27 -5.7480 -3.8080 -0.1410 c3 1 XFJ -0.053800
@<TRIPOS>BOND
1 1 2 ar
2 1 7 ar
3 2 3 1
4 2 4 ar
5 3 26 1
6 3 27 1
7 4 5 ar
8 4 28 1
9 5 6 ar
10 5 8 1
11 6 7 ar
12 6 29 1
13 7 9 1
14 8 30 1
15 8 31 1
16 8 32 1
17 9 10 1
18 9 33 1
19 9 34 1
20 10 13 1
21 10 35 1
22 10 36 1
23 11 12 ar
24 11 16 ar
25 12 13 ar
26 12 37 1
27 13 14 ar
28 14 15 ar
29 14 38 1
30 15 16 ar
31 15 17 1
32 16 39 1
33 17 18 1
34 17 40 1
35 17 41 1
36 18 25 1
37 18 42 1
38 18 43 1
39 19 20 ar
40 19 25 ar
41 20 21 1
42 20 22 ar
43 21 44 1
44 21 45 1
45 22 23 ar
46 22 46 1
47 23 24 ar
48 23 51 1
49 24 25 ar
50 24 47 1
51 48 51 1
52 49 51 1
53 50 51 1
@<TRIPOS>SUBSTRUCTURE
1 XFJ 1 TEMP 0 **** **** 0 ROOT