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|
@<TRIPOS>MOLECULE
1g9v_allatom_refine_001.pdb_4
47 48 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 16.1250 22.2880 42.7340 C.2 1 UNK1 0.0000
2 O1 15.2130 21.8220 41.9880 O.co2 1 UNK1 0.0000
3 O2 17.0090 23.1340 42.4710 O.co2 1 UNK1 0.0000
4 C2 16.1290 21.7540 44.1450 C.3 1 UNK1 0.0000
5 C3 17.4570 22.1490 44.7530 C.3 1 UNK1 0.0000
6 C4 15.0010 22.5440 44.7840 C.3 1 UNK1 0.0000
7 O3 15.7200 20.3680 44.0730 O.3 1 UNK1 0.0000
8 C5 16.5180 19.3470 43.5610 C.ar 1 UNK1 0.0000
9 C6 17.4290 19.4820 42.5510 C.ar 1 UNK1 0.0000
10 C7 18.1290 18.3640 42.1170 C.ar 1 UNK1 0.0000
11 C8 17.9110 17.1280 42.6770 C.ar 1 UNK1 0.0000
12 C9 16.2870 18.0980 44.1040 C.ar 1 UNK1 0.0000
13 C10 16.9740 17.0020 43.6630 C.ar 1 UNK1 0.0000
14 C11 18.6680 15.9180 42.1890 C.3 1 UNK1 0.0000
15 C12 17.7940 15.0150 41.3480 C.2 1 UNK1 0.0000
16 O4 16.6170 15.2440 41.1590 O.2 1 UNK1 0.0000
17 N1 18.3960 13.8850 40.8930 N.am 1 UNK1 0.0000
18 C13 17.6870 12.8970 40.1840 C.ar 1 UNK1 0.0000
19 C14 16.3050 12.8130 40.0750 C.ar 1 UNK1 0.0000
20 C15 15.7400 11.7900 39.3380 C.ar 1 UNK1 0.0000
21 C16 16.5740 10.8690 38.7290 C.ar 1 UNK1 0.0000
22 C17 18.5040 11.9800 39.5720 C.ar 1 UNK1 0.0000
23 C18 17.9430 10.9650 38.8500 C.ar 1 UNK1 0.0000
24 C19 14.2640 11.6690 39.1840 C.3 1 UNK1 0.0000
25 C20 18.8750 9.9990 38.2030 C.3 1 UNK1 0.0000
26 H1 17.5260 21.7850 45.7810 H 1 UNK1 0.0000
27 H2 17.5620 23.2370 44.7600 H 1 UNK1 0.0000
28 H3 18.2810 21.7220 44.1750 H 1 UNK1 0.0000
29 H4 14.8850 22.2580 45.8320 H 1 UNK1 0.0000
30 H5 14.0600 22.3500 44.2630 H 1 UNK1 0.0000
31 H6 15.2130 23.6150 44.7350 H 1 UNK1 0.0000
32 H7 17.6150 20.4520 42.1050 H 1 UNK1 0.0000
33 H8 18.8650 18.4700 41.3280 H 1 UNK1 0.0000
34 H9 15.5500 17.9850 44.8910 H 1 UNK1 0.0000
35 H10 16.7880 16.0320 44.1090 H 1 UNK1 0.0000
36 H11 19.5200 16.2380 41.5840 H 1 UNK1 0.0000
37 H12 19.0350 15.3460 43.0450 H 1 UNK1 0.0000
38 H13 19.3830 13.7280 41.0710 H 1 UNK1 0.0000
39 H14 15.6730 13.5490 40.5600 H 1 UNK1 0.0000
40 H15 16.1440 10.0630 38.1450 H 1 UNK1 0.0000
41 H16 19.5810 12.0550 39.6670 H 1 UNK1 0.0000
42 H17 13.8730 10.9570 39.9150 H 1 UNK1 0.0000
43 H18 13.7940 12.6420 39.3440 H 1 UNK1 0.0000
44 H19 14.0250 11.3160 38.1770 H 1 UNK1 0.0000
45 H20 18.9970 10.2530 37.1470 H 1 UNK1 0.0000
46 H21 19.8490 10.0380 38.6970 H 1 UNK1 0.0000
47 H22 18.4730 8.9860 38.2840 H 1 UNK1 0.0000
@<TRIPOS>BOND
1 1 3 2
2 1 2 2
3 1 4 1
4 4 7 1
5 7 8 1
6 8 12 ar
7 12 34 1
8 12 13 ar
9 13 35 1
10 11 13 ar
11 11 14 1
12 14 37 1
13 14 36 1
14 14 15 1
15 15 17 am
16 17 38 1
17 17 18 1
18 18 22 ar
19 22 41 1
20 22 23 ar
21 23 25 1
22 25 47 1
23 25 46 1
24 25 45 1
25 21 23 ar
26 21 40 1
27 20 21 ar
28 20 24 1
29 24 44 1
30 24 43 1
31 24 42 1
32 19 20 ar
33 19 39 1
34 18 19 ar
35 15 16 2
36 10 11 ar
37 10 33 1
38 9 10 ar
39 9 32 1
40 8 9 ar
41 4 6 1
42 6 31 1
43 6 30 1
44 6 29 1
45 4 5 1
46 5 28 1
47 5 27 1
48 5 26 1
@<TRIPOS>SUBSTRUCTURE
1 UNK1 1 RESIDUE 4 A UNK 0 ROOT
@<TRIPOS>MOLECULE
1g9v_allatom_refine_001.pdb_4
47 48 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 7.5380 23.0620 35.3150 C.2 1 UNK1 0.0000
2 O1 8.3940 22.5050 36.0580 O.co2 1 UNK1 0.0000
3 O2 6.8600 24.1100 35.4770 O.co2 1 UNK1 0.0000
4 C2 7.3400 22.2740 34.0480 C.3 1 UNK1 0.0000
5 C3 6.1760 22.7820 33.2340 C.3 1 UNK1 0.0000
6 C4 8.6660 22.5630 33.3730 C.3 1 UNK1 0.0000
7 O3 7.2910 20.8820 34.3930 O.3 1 UNK1 0.0000
8 C5 6.2110 20.2910 35.0590 C.ar 1 UNK1 0.0000
9 C6 5.3410 20.9040 35.9240 C.ar 1 UNK1 0.0000
10 C7 4.3530 20.1450 36.5400 C.ar 1 UNK1 0.0000
11 C8 4.2470 18.7840 36.3200 C.ar 1 UNK1 0.0000
12 C9 6.1120 18.9370 34.8360 C.ar 1 UNK1 0.0000
13 C10 5.1360 18.1830 35.4510 C.ar 1 UNK1 0.0000
14 C11 3.1770 17.9640 36.9880 C.3 1 UNK1 0.0000
15 C12 3.7320 17.1870 38.1530 C.2 1 UNK1 0.0000
16 O4 4.7930 17.4550 38.6790 O.2 1 UNK1 0.0000
17 N1 2.9180 16.1650 38.5200 N.am 1 UNK1 0.0000
18 C13 3.2370 15.1900 39.4760 C.ar 1 UNK1 0.0000
19 C14 2.1750 14.7550 40.2260 C.ar 1 UNK1 0.0000
20 C15 2.3720 13.7880 41.1820 C.ar 1 UNK1 0.0000
21 C16 3.6360 13.2490 41.3770 C.ar 1 UNK1 0.0000
22 C17 4.5010 14.6580 39.6620 C.ar 1 UNK1 0.0000
23 C18 4.7120 13.6880 40.6240 C.ar 1 UNK1 0.0000
24 C19 1.2140 13.3470 41.9860 C.3 1 UNK1 0.0000
25 C20 6.0890 13.1050 40.8420 C.3 1 UNK1 0.0000
26 H1 6.0590 22.1840 32.3260 H 1 UNK1 0.0000
27 H2 6.3400 23.8240 32.9470 H 1 UNK1 0.0000
28 H3 5.2520 22.7210 33.8140 H 1 UNK1 0.0000
29 H4 8.7150 22.0610 32.4030 H 1 UNK1 0.0000
30 H5 9.4930 22.2070 33.9920 H 1 UNK1 0.0000
31 H6 8.7860 23.6380 33.2150 H 1 UNK1 0.0000
32 H7 5.4210 21.9670 36.1210 H 1 UNK1 0.0000
33 H8 3.6590 20.6280 37.2190 H 1 UNK1 0.0000
34 H9 6.8120 18.4550 34.1630 H 1 UNK1 0.0000
35 H10 5.0720 17.1180 35.2580 H 1 UNK1 0.0000
36 H11 2.3850 18.6220 37.3550 H 1 UNK1 0.0000
37 H12 2.7510 17.2590 36.2700 H 1 UNK1 0.0000
38 H13 2.0500 16.0310 38.0110 H 1 UNK1 0.0000
39 H14 1.1880 15.1720 40.0680 H 1 UNK1 0.0000
40 H15 3.7850 12.4930 42.1390 H 1 UNK1 0.0000
41 H16 5.3300 15.0110 39.0590 H 1 UNK1 0.0000
42 H17 1.1940 13.8880 42.9360 H 1 UNK1 0.0000
43 H18 0.2870 13.5450 41.4410 H 1 UNK1 0.0000
44 H19 1.2890 12.2750 42.1860 H 1 UNK1 0.0000
45 H20 6.1670 12.1410 40.3340 H 1 UNK1 0.0000
46 H21 6.8460 13.7840 40.4410 H 1 UNK1 0.0000
47 H22 6.2660 12.9630 41.9110 H 1 UNK1 0.0000
@<TRIPOS>BOND
1 1 4 1
2 4 7 1
3 7 8 1
4 8 12 ar
5 12 34 1
6 12 13 ar
7 13 35 1
8 11 13 ar
9 11 14 1
10 14 37 1
11 14 36 1
12 14 15 1
13 15 17 am
14 17 38 1
15 17 18 1
16 18 22 ar
17 22 41 1
18 22 23 ar
19 23 25 1
20 25 47 1
21 25 46 1
22 25 45 1
23 21 23 ar
24 21 40 1
25 20 21 ar
26 20 24 1
27 24 44 1
28 24 43 1
29 24 42 1
30 19 20 ar
31 19 39 1
32 18 19 ar
33 15 16 2
34 10 11 ar
35 10 33 1
36 9 10 ar
37 9 32 1
38 8 9 ar
39 4 6 1
40 6 31 1
41 6 30 1
42 6 29 1
43 4 5 1
44 5 28 1
45 5 27 1
46 5 26 1
47 1 3 2
48 1 2 2
@<TRIPOS>SUBSTRUCTURE
1 UNK1 1 RESIDUE 4 A UNK 0 ROOT
|
