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Copy pathXJB.mol2
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XJB.mol2
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@<TRIPOS>MOLECULE
XJB
57 59 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C16 -7.2590 5.0040 11.2820 cp 1 XJB 0.264500
2 C18 -7.3380 6.9090 12.9410 ca 1 XJB -0.023000
3 C21 -10.9160 10.1110 12.9300 c3 1 XJB 0.141900
4 C20 -9.1810 8.4640 12.9310 ca 1 XJB 0.165100
5 C17 -7.9250 6.1680 11.9050 cp 1 XJB -0.215500
6 C14 -11.7070 6.9690 15.2080 c3 1 XJB -0.203400
7 C5 -6.6160 3.5150 15.5790 c3 1 XJB -0.073400
8 C2 -5.8240 3.0840 11.2420 ca 1 XJB 0.383900
9 C6 -6.5700 4.9000 16.1940 c3 1 XJB 0.168600
10 C3 -6.4380 4.1270 11.9740 ca 1 XJB -0.115900
11 C8 -7.1720 7.4630 17.2600 ca 1 XJB -0.207000
12 C12 -9.4220 7.1860 16.3570 ca 1 XJB -0.063300
13 C9 -7.5000 8.7510 17.6830 ca 1 XJB -0.107000
14 C1 -6.8850 3.7990 9.3620 ca 1 XJB 0.387900
15 C10 -8.7730 9.2540 17.4640 ca 1 XJB -0.149000
16 C11 -9.7190 8.4680 16.8030 ca 1 XJB -0.080000
17 C15 -12.5880 6.1620 14.2330 c 1 XJB 0.706000
18 C19 -7.9500 8.0430 13.4410 ca 1 XJB -0.174000
19 C22 -9.7920 7.7270 11.9160 ca 1 XJB -0.174000
20 C23 -9.1580 6.6000 11.4110 ca 1 XJB -0.023000
21 C7 -8.1290 6.6880 16.6110 ca 1 XJB 0.123100
22 N1 -7.1720 3.5900 8.0390 nv 1 XJB -1.047900
23 N2 -6.0400 2.9280 9.9340 nb 1 XJB -0.328000
24 N3 -5.0160 2.1980 11.8730 nv 1 XJB -1.069900
25 N4 -7.4880 4.8250 9.9600 nb 1 XJB -0.274000
26 O1 -6.1700 4.2140 13.3220 os 1 XJB -0.371100
27 O2 -7.8990 5.4200 16.1740 os 1 XJB -0.345100
28 O3 -12.1580 5.0670 13.7900 o 1 XJB -0.744000
29 O4 -13.6990 6.6860 13.9450 o 1 XJB -0.744000
30 H1 -6.3860 6.6020 13.3470 ha 1 XJB 0.124000
31 H2 -11.1350 11.0120 13.4970 h1 1 XJB 0.045367
32 H3 -10.7900 10.3600 11.8740 h1 1 XJB 0.045367
33 H4 -11.7400 9.4020 13.0410 h1 1 XJB 0.045367
34 H5 -12.3060 7.1670 16.1010 hc 1 XJB 0.018700
35 H6 -11.5400 7.9430 14.7440 hc 1 XJB 0.018700
36 H7 -10.5580 5.3950 16.1160 hc 1 XJB 0.063700
37 H8 -9.8720 6.0190 14.6540 hc 1 XJB 0.063700
38 H9 -7.2750 2.8790 16.1750 hc 1 XJB 0.049200
39 H10 -5.6140 3.0800 15.6250 hc 1 XJB 0.049200
40 H11 -6.2020 4.8430 17.2220 h1 1 XJB 0.030200
41 H12 -5.9110 5.5650 15.6280 h1 1 XJB 0.030200
42 H13 -6.1790 7.0790 17.4360 ha 1 XJB 0.099000
43 H14 -6.7510 9.3510 18.1860 ha 1 XJB 0.092000
44 H15 -8.0910 3.9630 14.0600 h1 1 XJB 0.059200
45 H16 -7.1830 2.4620 13.7890 h1 1 XJB 0.059200
46 H17 -9.0330 10.2520 17.7930 ha 1 XJB 0.099000
47 H18 -10.7020 8.8770 16.6160 ha 1 XJB 0.125000
48 H19 -7.4890 8.6140 14.2360 ha 1 XJB 0.127000
49 H20 -10.7520 8.0190 11.5170 ha 1 XJB 0.127000
50 H21 -9.6300 6.0420 10.6150 ha 1 XJB 0.124000
51 H22 -7.5580 4.3730 7.5370 hn 1 XJB 0.474500
52 H23 -6.5220 3.0170 7.5240 hn 1 XJB 0.474500
53 H24 -4.4470 1.5930 11.3030 hn 1 XJB 0.484500
54 H25 -4.6650 2.4410 12.7850 hn 1 XJB 0.484500
55 C4 -7.1100 3.4910 14.1480 c3 1 XJB 0.146600
56 O5 -9.7070 9.5890 13.4790 os 1 XJB -0.352100
57 C13 -10.3790 6.3260 15.5700 c3 1 XJB -0.017100
@<TRIPOS>BOND
1 1 5 1
2 1 10 ar
3 1 25 ar
4 2 5 ar
5 2 18 ar
6 2 30 1
7 3 31 1
8 3 32 1
9 3 33 1
10 3 56 1
11 4 18 ar
12 4 19 ar
13 4 56 1
14 5 20 ar
15 6 17 1
16 6 34 1
17 6 35 1
18 6 57 1
19 7 9 1
20 7 38 1
21 7 39 1
22 7 55 1
23 8 10 ar
24 8 23 ar
25 8 24 1
26 9 27 1
27 9 40 1
28 9 41 1
29 10 26 1
30 11 13 ar
31 11 21 ar
32 11 42 1
33 12 16 ar
34 12 21 ar
35 12 57 1
36 13 15 ar
37 13 43 1
38 14 22 1
39 14 23 ar
40 14 25 ar
41 15 16 ar
42 15 46 1
43 16 47 1
44 17 28 1
45 17 29 1
46 18 48 1
47 19 20 ar
48 19 49 1
49 20 50 1
50 21 27 1
51 22 51 1
52 22 52 1
53 24 53 1
54 24 54 1
55 26 55 1
56 36 57 1
57 37 57 1
58 44 55 1
59 45 55 1
@<TRIPOS>SUBSTRUCTURE
1 XJB 1 TEMP 0 **** **** 0 ROOT