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21P.mol2
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@<TRIPOS>MOLECULE
21P
52 55 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C11 -0.4820 -1.1820 -1.6090 ca 1 21P -0.080000
2 C14 1.0210 -4.0240 -0.3510 c5 1 21P 0.119100
3 C9 -0.8070 -0.6470 0.7070 ca 1 21P -0.049000
4 C13 1.3370 -1.8210 0.0400 c5 1 21P 0.483600
5 C8 -2.0320 -0.0490 0.4120 ca 1 21P -0.375000
6 C12 -1.6960 -0.5860 -1.9150 ca 1 21P -0.087000
7 C19 4.2960 1.3210 -0.1360 ca 1 21P -0.118600
8 C3 -4.7150 1.0640 0.6130 c5 1 21P -0.084400
9 C18 3.9810 0.5700 -1.2640 ca 1 21P -0.096000
10 C21 2.7030 -0.0000 1.1200 ca 1 21P -0.111000
11 C20 3.6410 1.0200 1.0550 ca 1 21P -0.096000
12 C10 -0.0260 -1.2160 -0.2920 ca 1 21P -0.115300
13 C16 2.3960 -0.7470 -0.0130 ca 1 21P -0.117300
14 C17 3.0400 -0.4480 -1.2100 ca 1 21P -0.111000
15 O2 5.8930 2.6180 -1.2960 o 1 21P -0.720000
16 O1 5.5120 3.0880 0.8490 o 1 21P -0.720000
17 O4 1.3270 -2.4190 1.3040 os 1 21P -0.443500
18 C15 0.7370 -3.6950 1.1260 c5 1 21P 0.119100
19 O3 1.6580 -2.8560 -0.8450 os 1 21P -0.443500
20 SI1 -3.1780 0.7680 1.6710 s6 1 21P 0.206000
21 C2 -2.4250 2.3890 2.2680 c3 1 21P -0.118600
22 C7 -2.4860 -0.0140 -0.9170 ca 1 21P -0.367000
23 SI2 -4.1450 0.8510 -1.1750 s6 1 21P 0.207000
24 H11 0.1080 -1.6270 -2.4000 ha 1 21P 0.123000
25 H14 1.7020 -4.8660 -0.4770 h1 1 21P 0.047200
26 H14A 0.0990 -4.2380 -0.8970 h1 1 21P 0.047200
27 H9 -0.4590 -0.6780 1.7340 ha 1 21P 0.119000
28 H5 -6.2450 0.2920 -2.4030 h1 1 21P 0.051533
29 H5A -4.8500 -0.4440 -3.1850 h1 1 21P 0.051533
30 H5B -5.5150 -1.1610 -1.7200 h1 1 21P 0.051533
31 H1 -2.5400 -0.6730 3.6030 h1 1 21P 0.053867
32 H1A -4.0880 0.1140 3.9000 h1 1 21P 0.053867
33 H1B -4.0000 -1.2820 2.8250 h1 1 21P 0.053867
34 H12 -2.0250 -0.5780 -2.9490 ha 1 21P 0.100000
35 H3 -5.4770 0.3150 0.8500 h2 1 21P 0.077200
36 H3A -5.1580 2.0460 0.7930 h2 1 21P 0.077200
37 H6 -4.8290 3.0450 -2.1400 h1 1 21P 0.051533
38 H6A -3.2170 3.1560 -1.4360 h1 1 21P 0.051533
39 H6B -3.4410 2.3940 -3.0090 h1 1 21P 0.051533
40 H18 4.4780 0.7840 -2.2010 ha 1 21P 0.128000
41 H21 2.2140 -0.2070 2.0630 ha 1 21P 0.096000
42 H20 3.8680 1.5890 1.9460 ha 1 21P 0.128000
43 H17 2.8160 -1.0070 -2.1090 ha 1 21P 0.096000
44 H15 -0.3380 -3.6700 1.3280 h1 1 21P 0.047200
45 H15A 1.2060 -4.3930 1.8200 h1 1 21P 0.047200
46 H2 -2.2670 3.0830 1.4410 h1 1 21P 0.053867
47 H2A -3.0800 2.8790 2.9920 h1 1 21P 0.053867
48 H2B -1.4600 2.2250 2.7520 h1 1 21P 0.053867
49 C5 -5.2960 -0.2140 -2.2150 c3 1 21P -0.120100
50 C1 -3.4810 -0.3740 3.1360 c3 1 21P -0.118600
51 C6 -3.8820 2.5150 -2.0180 c3 1 21P -0.120100
52 C22 5.3260 2.4420 -0.2000 c 1 21P 0.711600
@<TRIPOS>BOND
1 1 6 ar
2 1 12 ar
3 1 24 1
4 2 18 1
5 2 19 1
6 2 25 1
7 2 26 1
8 3 5 ar
9 3 12 ar
10 3 27 1
11 4 12 1
12 4 13 1
13 4 17 1
14 4 19 1
15 5 20 2
16 5 22 ar
17 6 22 ar
18 6 34 1
19 7 9 ar
20 7 11 ar
21 7 52 1
22 8 20 1
23 8 23 1
24 8 35 1
25 8 36 1
26 9 14 ar
27 9 40 1
28 10 11 ar
29 10 13 ar
30 10 41 1
31 11 42 1
32 13 14 ar
33 14 43 1
34 15 52 1
35 16 52 1
36 17 18 1
37 18 44 1
38 18 45 1
39 20 21 1
40 20 50 1
41 21 46 1
42 21 47 1
43 21 48 1
44 22 23 2
45 23 49 1
46 23 51 1
47 28 49 1
48 29 49 1
49 30 49 1
50 31 50 1
51 32 50 1
52 33 50 1
53 37 51 1
54 38 51 1
55 39 51 1
@<TRIPOS>SUBSTRUCTURE
1 21P 1 TEMP 0 **** **** 0 ROOT