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21G.mol2
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@<TRIPOS>MOLECULE
21G
47 51 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 4.4630 -0.6320 0.2270 ca 1 21G -0.064000
2 C2 5.7320 -0.1050 0.3100 ca 1 21G 0.069000
3 C3 5.9880 1.2560 0.1510 ca 1 21G 0.296900
4 C5 3.8070 1.6360 -0.1740 ca 1 21G 0.327500
5 C6 3.4390 0.2790 -0.0280 ca 1 21G -0.061800
6 C7 2.0200 0.2190 -0.1960 cc 1 21G -0.254000
7 N4 5.0260 2.1330 -0.0910 nb 1 21G -0.664000
8 C8 1.6040 1.5100 -0.4320 cd 1 21G -0.030100
9 N9 2.6670 2.3490 -0.4190 na 1 21G -0.317400
10 C11 1.1480 -0.9430 -0.1260 ca 1 21G 0.279800
11 N12 1.7060 -2.1230 0.1060 nb 1 21G -0.239000
12 C13 0.8640 -3.1650 0.1680 ca 1 21G 0.104900
13 C14 -0.4780 -3.0190 0.0030 ca 1 21G -0.067000
14 C15 -1.0010 -1.7300 -0.2410 ca 1 21G 0.387900
15 N16 -0.1520 -0.7120 -0.2980 nb 1 21G -0.232000
16 N17 -2.3050 -1.5120 -0.4230 nu 1 21G -0.911100
17 C18 -2.8620 -0.1930 -0.6850 c6 1 21G 0.245500
18 C20 -2.8540 0.7270 0.5590 c6 1 21G -0.191700
19 C22 -4.3060 1.0740 0.9330 c6 1 21G -0.044700
20 C23 -4.9740 1.8530 -0.2020 c6 1 21G -0.068400
21 C24 -4.8090 1.0710 -1.5210 c6 1 21G -0.066400
22 C25 -4.2890 -0.3360 -1.2200 c6 1 21G -0.072700
23 C26 -5.2090 -0.9830 -0.1790 c6 1 21G -0.066400
24 C27 -5.0860 -0.2220 1.1560 c6 1 21G -0.068400
25 C28 -2.0270 2.0190 0.4080 c 1 21G 0.728000
26 O29 -1.7140 2.4050 -0.7380 o 1 21G -0.738000
27 O30 -1.7660 2.6120 1.4760 o 1 21G -0.738000
28 F31 -1.3150 -4.0710 0.0650 f 1 21G -0.193000
29 F32 6.7740 -0.9190 0.5510 f 1 21G -0.192000
30 H1 4.2730 -1.6890 0.3500 ha 1 21G 0.154000
31 H2 7.0040 1.6290 0.2260 h4 1 21G 0.020100
32 H3 0.6020 1.8730 -0.6170 h4 1 21G 0.298000
33 H4 2.6230 3.3460 -0.5590 hn 1 21G 0.367000
34 H5 1.2900 -4.1460 0.3560 h4 1 21G 0.014100
35 H6 -2.9330 -2.2950 -0.3410 hn 1 21G 0.491000
36 H7 -2.2490 0.2760 -1.4560 h1 1 21G 0.105700
37 H8 -2.4300 0.1690 1.4000 hc 1 21G 0.049700
38 H9 -4.3040 1.6680 1.8500 hc 1 21G 0.066700
39 H10 -6.0330 1.9920 0.0360 hc 1 21G 0.031200
40 H11 -4.5510 2.8550 -0.2910 hc 1 21G 0.031200
41 H12 -5.7590 1.0020 -2.0550 hc 1 21G 0.028450
42 H13 -4.1080 1.5830 -2.1830 hc 1 21G 0.028450
43 H14 -4.2760 -0.9330 -2.1360 hc 1 21G 0.032700
44 H15 -6.2350 -0.9470 -0.5540 hc 1 21G 0.028450
45 H16 -4.9900 -2.0460 -0.0480 hc 1 21G 0.028450
46 H17 -4.5750 -0.8340 1.9060 hc 1 21G 0.031200
47 H18 -6.0760 0.0010 1.5630 hc 1 21G 0.031200
@<TRIPOS>BOND
1 1 2 ar
2 1 5 ar
3 1 30 1
4 2 3 ar
5 2 29 1
6 3 7 ar
7 3 31 1
8 4 5 ar
9 4 7 ar
10 4 9 1
11 5 6 1
12 6 8 2
13 6 10 1
14 8 9 1
15 8 32 1
16 9 33 1
17 10 11 ar
18 10 15 ar
19 11 12 ar
20 12 13 ar
21 12 34 1
22 13 14 ar
23 13 28 1
24 14 15 ar
25 14 16 1
26 16 17 1
27 16 35 1
28 17 18 1
29 17 22 1
30 17 36 1
31 18 19 1
32 18 25 1
33 18 37 1
34 19 20 1
35 19 24 1
36 19 38 1
37 20 21 1
38 20 39 1
39 20 40 1
40 21 22 1
41 21 41 1
42 21 42 1
43 22 23 1
44 22 43 1
45 23 24 1
46 23 44 1
47 23 45 1
48 24 46 1
49 24 47 1
50 25 26 1
51 25 27 1
@<TRIPOS>SUBSTRUCTURE
1 21G 1 TEMP 0 **** **** 0 ROOT