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25Q.mol2
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@<TRIPOS>MOLECULE
25Q
40 43 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 4.8190 2.7430 0.2760 ca 1 25Q -0.110000
2 C2 3.7820 3.6800 0.1050 ca 1 25Q -0.107000
3 C3 2.4830 3.2570 -0.0210 ca 1 25Q -0.081000
4 C4 2.1720 1.8850 0.0210 ca 1 25Q 0.227000
5 C5 3.2160 0.9360 0.1930 ca 1 25Q 0.227000
6 C6 4.5420 1.4010 0.3190 ca 1 25Q -0.073000
7 O23 2.9500 -3.4770 -0.0240 o 1 25Q -0.574100
8 N24 1.0010 -4.3600 0.7180 nt 1 25Q -0.607000
9 C9 1.0990 -2.0410 0.1370 cc 1 25Q -0.457000
10 C10 -0.2650 -1.7990 -0.0580 cd 1 25Q 0.311900
11 N21 -1.2720 -2.6640 -0.1610 nv 1 25Q -0.966000
12 N11 -0.5010 -0.4480 -0.1580 na 1 25Q -0.169200
13 C12 0.6980 0.2210 -0.0600 ca 1 25Q 0.366500
14 N13 0.8710 1.4930 -0.1050 nb 1 25Q -0.645000
15 C8 1.7350 -0.7650 0.1130 ca 1 25Q 0.417800
16 N7 2.9810 -0.4030 0.2420 nb 1 25Q -0.597000
17 C14 -1.7630 0.1630 -0.3720 ca 1 25Q 0.028800
18 C19 -2.0100 0.8270 -1.5690 ca 1 25Q -0.126000
19 C18 -3.2490 1.4160 -1.7480 ca 1 25Q -0.065000
20 C17 -4.2350 1.3400 -0.7710 ca 1 25Q -0.192000
21 C16 -3.9760 0.6670 0.4200 ca 1 25Q 0.148100
22 C15 -2.7220 0.0840 0.6220 ca 1 25Q -0.152000
23 O30 -4.8520 0.5350 1.4280 os 1 25Q -0.338100
24 C35 -6.1350 1.1170 1.2920 c3 1 25Q 0.147900
25 H1 5.8400 3.0870 0.3760 ha 1 25Q 0.116000
26 H2 4.0120 4.7370 0.0730 ha 1 25Q 0.115000
27 H3 1.6740 3.9660 -0.1520 ha 1 25Q 0.127000
28 H4 5.3310 0.6720 0.4500 ha 1 25Q 0.135000
29 H5 1.4760 -5.2330 0.8910 hn 1 25Q 0.291500
30 H6 0.2510 -4.1700 1.3650 hn 1 25Q 0.291500
31 H7 -1.0610 -3.6380 -0.3070 hn 1 25Q 0.504500
32 H8 -2.1780 -2.3570 -0.4770 hn 1 25Q 0.504500
33 H9 -1.2530 0.8750 -2.3390 ha 1 25Q 0.137000
34 H10 -3.4640 1.9410 -2.6700 ha 1 25Q 0.121000
35 H11 -5.1920 1.8090 -0.9560 ha 1 25Q 0.122000
36 H12 -2.5070 -0.4200 1.5560 ha 1 25Q 0.142000
37 H13 -6.0780 2.2020 1.1740 h1 1 25Q 0.044367
38 H14 -6.6850 0.6960 0.4470 h1 1 25Q 0.044367
39 H15 -6.6740 0.8910 2.2090 h1 1 25Q 0.044367
40 C22 1.7720 -3.3270 0.2730 c 1 25Q 0.640300
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 25 1
4 2 3 ar
5 2 26 1
6 3 4 ar
7 3 27 1
8 4 5 ar
9 4 14 ar
10 5 6 ar
11 5 16 ar
12 6 28 1
13 7 40 2
14 8 29 1
15 8 30 1
16 8 40 1
17 9 10 2
18 9 15 1
19 9 40 1
20 10 11 1
21 10 12 1
22 11 31 1
23 11 32 1
24 12 13 1
25 12 17 1
26 13 14 ar
27 13 15 ar
28 15 16 ar
29 17 18 ar
30 17 22 ar
31 18 19 ar
32 18 33 1
33 19 20 ar
34 19 34 1
35 20 21 ar
36 20 35 1
37 21 22 ar
38 21 23 1
39 22 36 1
40 23 24 1
41 24 37 1
42 24 38 1
43 24 39 1
@<TRIPOS>SUBSTRUCTURE
1 25Q 1 TEMP 0 **** **** 0 ROOT