# HG changeset patch # User bgruening # Date 1560941021 14400 # Node ID 0ae768a0e5c03babed933006c380fdab5878f33e # Parent c410ffcabf9d1b84ae048152e845574bce700e56 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc diff -r c410ffcabf9d -r 0ae768a0e5c0 convert_pdbqt_to_sdf.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/convert_pdbqt_to_sdf.py Wed Jun 19 06:43:41 2019 -0400 @@ -0,0 +1,40 @@ +import pybel, openbabel +import sys + + +def main(): + if len(sys.argv) == 3: + process(sys.argv[1], sys.argv[2]) + else: + print("Usage: convert_pdbqt_to_sdf.py

") + exit(1) + +def add_property(mol, prop_name, prop_value): + newData = openbabel.OBPairData() + newData.SetAttribute(prop_name) + newData.SetValue(prop_value) + mol.OBMol.CloneData(newData) + +def process(input, output): + docked = pybel.readfile('pdbqt', input) + sdf = pybel.Outputfile("sdf", output, overwrite=True) + for mol in docked: + if mol.OBMol.HasData('REMARK'): + remark = mol.OBMol.GetData('REMARK').GetValue() + lines = remark.splitlines() + tokens = lines[0].split() + + # add the score property + add_property(mol, "SCORE", tokens[2]) + # add the first RMSD property + add_property(mol, "RMSD_LB", tokens[3]) + # add the second RMSD property + add_property(mol, "RMSD_UB", tokens[4]) + + sdf.write(mol) + + sdf.close() + +if __name__ == "__main__": + main() + diff -r c410ffcabf9d -r 0ae768a0e5c0 docking.xml --- a/docking.xml Tue May 07 13:31:43 2019 -0400 +++ b/docking.xml Wed Jun 19 06:43:41 2019 -0400 @@ -1,7 +1,8 @@ - + tool to perform protein-ligand docking with Autodock Vina autodock-vina + openbabel @@ -20,8 +21,8 @@ --energy_range 9999 --receptor '$receptor' --ligand '$ligand' - --out '$file_output1' - --log '$file_output2' + --out './output1.dat' + --log './output2.dat' --cpu \${GALAXY_SLOTS:-1} #if $config_params.seed.seed == 'true': --seed '$config_params.seed.seed_value' @@ -32,10 +33,18 @@ --config '$config_params.box' --receptor '$receptor' --ligand '$ligand' - --out '$file_output1' - --log '$file_output2' + --out './output1.dat' + --log './output2.dat' --cpu \${GALAXY_SLOTS:-1} - + #if $config_params.exh != "": + --exhaustiveness $config_params.exh + #end if + #end if + #if $output_format == 'sdf': + && python '$__tool_directory__/convert_pdbqt_to_sdf.py' './output1.dat' '$sdf_output' + #else + && mv ./output1.dat '$file_output1' + && mv ./output2.dat '$file_output2' #end if ]]> @@ -65,15 +74,27 @@ + + + + + - - + + output_format == 'pdbqt' + + + output_format == 'pdbqt' + + + output_format == 'sdf' + - + @@ -85,32 +106,140 @@ - + + - + + + + + + + + + + + 1 + + > + VINA RESULT: 0.0 0.000 0.000 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + + > + F 9 + + > + 0.0 + + > + 0.000 + + > + 0.000 + + +**Option 2: PDBQT** + +Two outputs are generated if PDBQT output is selected. The first is another pdbqt file containing the molecular structure resulting from docking, such as the following example:: MODEL 1 REMARK VINA RESULT: -0.0 0.000 0.000 diff -r c410ffcabf9d -r 0ae768a0e5c0 test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf Wed Jun 19 06:43:41 2019 -0400 @@ -0,0 +1,1620 @@ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 66.9030 73.3450 36.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 66.8190 73.2170 37.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.0490 72.3370 37.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 66.2290 70.9500 37.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.2070 70.4140 38.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.5140 70.1440 38.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.2150 70.3400 37.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3810 69.5970 39.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.7730 69.8280 40.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3750 71.0120 41.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.7550 72.1570 41.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.3280 72.4970 41.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.4770 73.2270 42.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.5570 74.0540 38.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.9010 75.0480 38.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.6300 75.8170 39.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.9950 75.5990 39.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.6510 74.6060 39.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.9300 73.8240 38.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.0450 76.8040 40.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 67.5560 77.4980 40.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 69.7010 76.3670 40.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.2520 76.7930 41.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +1 + +> + VINA RESULT: 0.0 0.000 0.000 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +0.000 + +> +0.000 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 66.6610 72.1980 38.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 66.7310 71.5290 37.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.8850 70.1860 37.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 65.9100 69.3760 38.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.8700 69.0260 37.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.6420 69.5710 37.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.1050 70.6500 38.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 62.6920 69.1050 36.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.4080 68.3600 34.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.6580 69.2300 33.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.8520 69.6150 33.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.1830 69.2970 33.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.9420 70.4310 31.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.6870 72.0910 36.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.8460 72.1740 35.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.7620 72.7180 34.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.5410 73.1670 33.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.3840 73.0720 34.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.4530 72.5270 35.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.8600 72.8310 33.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0010 73.5930 32.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 66.4750 73.7070 32.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 65.8740 74.4230 32.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +2 + +> + VINA RESULT: 0.0 3.859 6.800 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +3.859 + +> +6.800 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 68.0220 72.4500 43.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 68.9720 73.1050 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.1940 72.6470 42.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 70.2390 71.6670 41.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.4660 72.4070 40.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.5480 72.6890 39.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.1010 72.2810 39.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.9350 73.4490 37.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2570 74.2120 38.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.0570 75.6780 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.4030 76.3470 39.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.9980 75.7140 40.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2040 77.8380 39.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.9690 74.5850 42.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.6550 75.3910 43.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.6160 76.7710 43.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.9110 77.3480 42.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.2450 76.5600 41.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.2760 75.1710 41.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.2600 77.6070 44.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 71.1660 77.8610 44.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 68.8750 78.7060 42.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3140 79.1230 41.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +3 + +> + VINA RESULT: 0.0 2.967 4.947 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +2.967 + +> +4.947 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 71.4790 65.4560 36.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 72.5640 65.6580 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.5360 66.4970 36.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 73.1780 67.8710 36.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.5500 68.5750 37.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.7150 68.9650 38.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2250 68.7520 38.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.2450 69.6760 39.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.7530 69.4800 40.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.0750 68.4170 41.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.7010 67.2410 40.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.1340 66.7320 39.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.0190 66.3090 42.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.0470 64.9720 38.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.0250 63.9690 38.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.4390 63.3440 39.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.8960 63.7150 40.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.9420 64.7190 40.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.5160 65.3570 39.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.3850 62.3550 39.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 75.1760 61.4650 39.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 74.3070 63.0870 41.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 74.2380 63.5350 42.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +4 + +> + VINA RESULT: 0.0 7.373 9.992 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +7.373 + +> +9.992 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 64.8080 77.6860 27.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 64.7560 76.8540 28.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.2180 76.9730 29.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 64.7140 78.0650 30.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.5520 77.5380 30.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 62.2410 77.7290 30.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 61.7240 78.5380 29.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 61.1730 77.1290 31.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 61.7030 75.9850 32.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 61.3680 74.6240 31.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 62.2290 73.6890 31.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.7180 73.8740 31.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 61.7430 72.3370 30.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.1800 75.4950 27.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.0060 74.3640 27.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.4260 73.1130 27.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.0420 72.9820 27.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 62.2140 74.0910 27.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 62.7830 75.3550 27.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.1810 71.9760 27.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 65.6620 71.6310 28.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 62.4860 71.7470 27.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 62.4770 71.3480 26.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 16 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +5 + +> + VINA RESULT: 0.0 10.065 12.509 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +10.065 + +> +12.509 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 73.4100 72.4390 27.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 73.4050 73.3180 28.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.3260 73.9100 28.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 71.3880 73.0540 29.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.7640 73.0300 30.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.4100 72.0420 31.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.8630 70.7610 30.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.7190 72.1630 33.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.6520 73.6090 33.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.0110 74.2510 33.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.4850 75.3020 32.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.7460 75.9920 31.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.8470 75.8800 33.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.6310 73.9450 28.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.0160 75.2410 28.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.1750 75.7850 28.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.9420 75.0560 29.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.5610 73.7810 30.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.3970 73.2220 29.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.6040 77.0410 28.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 77.2290 77.1870 27.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 78.0840 75.6000 30.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 78.6600 75.0680 30.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +6 + +> + VINA RESULT: 0.0 9.552 11.270 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +9.552 + +> +11.270 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 69.0400 73.8920 32.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 70.1140 73.3740 33.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2700 73.9950 33.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2380 74.8510 34.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.6910 74.0270 35.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.9150 73.4900 36.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.4180 73.6460 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.5250 72.6770 37.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.9380 72.1750 37.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.9590 70.7360 36.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.3150 70.2610 35.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.6940 71.1170 34.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.3560 68.7800 35.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.3650 71.9110 32.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.0960 71.3410 31.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2980 69.9670 31.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.7880 69.1670 32.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.0800 69.7220 33.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.8700 71.1020 33.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.9960 69.3540 30.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 72.2630 68.4450 30.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 70.9870 67.8170 32.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 70.5220 67.2550 33.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 16 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +7 + +> + VINA RESULT: 0.0 4.758 7.761 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +4.758 + +> +7.761 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 77.3570 72.1000 37.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 77.0580 72.5390 35.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.1310 72.0500 35.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 74.7950 71.9220 35.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.0650 73.1730 35.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.7570 74.2180 35.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.1070 74.2890 37.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.0050 75.4210 35.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.0620 75.5130 33.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.0940 76.4970 33.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.2070 76.2300 32.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.6690 74.8510 32.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.1090 77.3370 32.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 77.7010 73.7220 35.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 78.6100 73.5740 34.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 79.1980 74.7050 33.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 78.8830 75.9700 34.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 77.9720 76.1310 35.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 77.3720 75.0020 35.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 80.0950 74.6220 32.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 80.0680 75.2210 31.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 79.4740 77.0730 33.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 80.3870 77.2630 33.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 17 1 0 0 0 0 +M END +> +8 + +> + VINA RESULT: 0.0 8.908 10.819 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +8.908 + +> +10.819 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 67.5200 66.7570 36.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 68.4350 67.4800 36.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0680 67.4870 38.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.6620 66.2580 38.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.1010 66.3010 38.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.6570 65.6600 37.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.8900 64.7650 36.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.1410 65.8000 36.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.7730 67.0250 37.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.9260 68.1940 36.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.3120 69.3930 36.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.2760 69.7600 37.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.6270 70.4960 35.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0260 68.5460 36.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.7600 69.9010 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3220 70.8640 35.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.1470 70.4910 34.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.4330 69.1550 34.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.8750 68.1750 34.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0930 72.2000 35.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.8050 72.8170 35.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 70.6870 71.4480 33.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 71.5330 71.8260 33.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 2 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 17 1 0 0 0 0 +M END +> +9 + +> + VINA RESULT: 0.0 4.989 6.808 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +4.989 + +> +6.808 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 69.6610 62.5490 34.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 68.6460 63.1800 34.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.4270 62.6880 35.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 67.3570 61.8470 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.9830 62.7260 37.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.8030 63.1870 38.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.2740 62.8720 38.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.2720 64.0720 39.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.9230 64.7170 39.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.0580 66.1450 38.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.7650 66.6420 37.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.3100 65.8190 36.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.8840 68.1170 37.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.5510 64.6610 34.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.8950 65.2960 33.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.8400 66.6820 33.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.4220 67.4340 34.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0570 66.8180 35.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.1190 65.4240 35.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.2200 67.3550 32.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 67.6940 67.9510 32.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 68.3670 68.7980 34.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 68.5120 69.3050 35.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +10 + +> + VINA RESULT: 0.0 6.560 9.146 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +6.560 + +> +9.146 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 64.5690 74.0680 34.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 65.5200 73.5610 33.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.7860 74.0370 33.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 67.4520 74.2880 34.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.2500 73.0580 35.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.9400 72.1010 36.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.7020 72.1250 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.8570 70.9080 36.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.8360 70.6900 35.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3870 69.6070 34.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0380 69.7460 32.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.9590 71.0590 32.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.6810 68.5490 32.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.4530 72.2950 33.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.4850 72.2990 31.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.4070 71.0940 30.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.3070 69.8930 31.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.2940 69.8740 33.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.3720 71.0790 33.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.4270 71.0370 29.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 64.8760 70.4340 29.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 65.2240 68.7150 30.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 65.5960 67.9240 31.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 17 1 0 0 0 0 +M END +> +11 + +> + VINA RESULT: 0.0 4.373 7.846 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +4.373 + +> +7.846 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 68.3790 62.2270 38.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 68.0470 63.3330 37.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.2110 63.6320 36.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 65.8940 63.0800 36.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.0130 64.1190 37.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.5540 64.1330 38.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.8600 63.0640 39.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.6610 65.2610 39.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.7370 66.5120 38.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.6410 67.5760 38.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.7940 68.0390 38.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.4420 67.5050 36.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.5520 69.1660 38.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.5420 64.6040 38.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.4840 65.3960 37.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.9290 66.5700 38.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.4410 66.9610 39.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.4940 66.1970 40.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.0360 65.0140 39.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.8510 67.3780 37.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 70.9890 68.2770 37.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 69.8920 68.1150 39.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3270 68.8790 40.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 16 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +12 + +> + VINA RESULT: 0.0 5.905 8.469 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +5.905 + +> +8.469 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 76.9140 72.9170 30.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 76.1800 72.0080 30.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.8370 72.0530 29.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 74.3280 73.0260 28.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.1670 72.3360 27.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.9780 72.4390 26.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.2130 73.3010 26.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.6790 71.6760 25.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.7100 70.5060 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.4120 69.1770 25.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.4680 68.3600 26.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.8860 68.6780 28.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.1510 67.0180 26.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.6430 70.6260 29.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.3950 69.5790 30.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.8560 68.3040 30.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 77.5470 68.0650 29.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 77.7820 69.0870 28.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 77.3240 70.3750 28.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.6490 67.2470 31.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 75.8000 67.0760 31.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 78.0010 66.8080 28.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 78.2200 66.2160 29.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +13 + +> + VINA RESULT: 0.0 12.324 14.703 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +12.324 + +> +14.703 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 70.2130 66.7680 44.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 70.3180 67.3390 43.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.5710 68.3710 42.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.5250 69.5490 43.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.5850 70.4750 42.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.7950 70.7160 43.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.2830 70.0710 44.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.7650 71.6910 42.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.4330 71.9720 41.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.2880 71.1770 40.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.8830 70.2210 39.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.4740 69.7080 39.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.8540 69.5650 38.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.3080 66.9740 42.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.9150 66.3020 40.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.8740 65.9680 39.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.2100 66.3040 40.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.6090 66.9860 41.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.6550 67.3290 42.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.5500 65.3080 38.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 71.8000 64.4030 38.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 74.1440 65.9640 39.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 73.9190 65.3530 38.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +14 + +> + VINA RESULT: 0.0 5.481 8.276 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +5.481 + +> +8.276 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 71.9210 71.3320 38.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 71.1820 70.5140 38.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.1000 70.7580 37.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 70.3070 71.5520 36.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.5350 70.5990 35.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.7170 70.2880 34.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.0360 70.8780 35.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.7870 69.3000 33.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.5400 68.4130 33.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.7440 67.0460 34.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.1200 66.5210 35.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.1360 67.2600 36.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.3790 65.1010 35.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.3270 69.0440 38.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.4500 68.3130 39.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.6280 66.9430 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.6590 66.2990 38.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.5210 67.0090 38.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.3540 68.3880 37.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.8090 66.1790 40.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 70.1480 65.4820 40.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 71.8280 64.9520 38.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 72.4600 64.4960 38.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 14 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +15 + +> + VINA RESULT: 0.0 4.529 7.709 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +4.529 + +> +7.709 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 66.8220 70.5230 39.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 67.2870 71.4470 39.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.9930 72.5020 39.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.1780 72.2100 40.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.3230 72.2570 39.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.9710 71.2060 38.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.6350 69.7680 39.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.1240 71.4160 37.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.1420 72.8240 37.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.5510 72.8710 35.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.4350 73.5200 35.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.5130 74.2720 36.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.0110 73.5340 34.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.1350 71.6010 37.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.2620 72.5570 37.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.1400 72.6590 35.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.8820 71.8300 34.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.7630 70.8940 35.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.8970 70.7800 36.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.3000 73.5680 35.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 64.3960 73.6640 35.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 66.7470 71.9370 33.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 66.4650 71.1840 33.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 16 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +16 + +> + VINA RESULT: 0.0 2.548 5.281 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +2.548 + +> +5.281 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 76.2250 71.7590 42.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 75.4720 71.7960 43.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 74.3530 72.5470 43.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 73.3400 72.3890 42.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.3650 71.3770 43.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.2640 70.0810 42.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 73.1430 69.4300 41.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2150 69.1740 43.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.6620 69.7250 44.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.2930 69.0870 46.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.0640 69.6840 47.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.5080 71.1190 47.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.5640 68.9220 48.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.6680 71.0150 44.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.1050 71.6340 46.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.2880 70.8650 47.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.0330 69.4960 47.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.5830 68.8750 46.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 75.3930 69.6370 44.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 76.7170 71.4120 48.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 76.2800 71.2330 49.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 76.2250 68.7500 48.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 76.1110 69.1480 49.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +17 + +> + VINA RESULT: 0.0 7.043 9.534 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +7.043 + +> +9.534 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 68.4670 67.0210 33.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 68.5760 68.1670 33.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.5810 69.0040 32.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 66.5500 69.2610 33.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.9300 70.5220 34.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.4550 70.6220 35.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.7440 69.4400 36.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.7860 71.9800 36.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.9000 73.0860 35.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3280 73.3970 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.9220 73.2150 33.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.2660 72.5800 32.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.3470 73.6480 33.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.8730 68.8700 32.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.4110 69.0960 31.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.6320 69.7460 31.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.3100 70.1770 32.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.7790 69.9780 33.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.5510 69.3250 34.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.2080 69.9870 30.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 72.7700 70.7390 30.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 73.5140 70.8090 32.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 73.7790 71.1540 31.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +18 + +> + VINA RESULT: 0.0 5.414 7.921 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +5.414 + +> +7.921 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 72.4550 68.4360 43.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 72.1360 67.7640 42.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.9140 66.9010 41.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 73.5290 65.8430 42.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 72.6240 64.6510 42.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.7760 64.1820 43.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 71.6070 64.8030 44.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.9200 62.9520 43.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.7870 62.6290 41.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.4870 63.1120 41.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3180 64.0570 40.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.4270 64.8750 39.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.9500 64.3800 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.7900 67.7920 41.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.5780 68.4320 40.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3020 68.4460 40.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.2460 67.8250 40.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.4470 67.1720 41.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.7260 67.1490 42.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0340 69.0590 38.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.6860 69.1230 38.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 66.9940 67.8520 40.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 66.5970 68.6840 39.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +19 + +> + VINA RESULT: 0.0 5.737 8.627 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +5.737 + +> +8.627 + +$$$$ +./output1.dat + OpenBabel06171915303D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 66.6420 67.4990 40.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 66.8380 68.6440 40.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.8530 69.1000 41.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 69.1820 68.8470 40.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.6150 70.0630 40.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.6800 70.1970 38.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 69.3200 69.1030 37.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.1450 71.5000 38.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 70.0730 72.6890 39.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 68.8480 73.5420 38.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.8250 73.7350 39.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 67.6850 73.0530 41.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 66.7000 74.6830 39.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.9480 69.7870 40.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.0990 70.3450 41.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.2740 71.4040 40.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 64.2960 71.9130 39.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.1460 71.3820 38.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 65.9820 70.3160 38.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 63.4210 71.9850 41.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 62.7920 72.6460 41.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 63.4750 72.9500 39.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 62.7330 72.7990 38.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +> +20 + +> + VINA RESULT: 0.0 2.715 4.755 + 9 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_2 and O_3 + 2 A between atoms: C_2 and C_14 + 3 A between atoms: O_3 and C_4 + 4 A between atoms: C_4 and C_5 + 5 A between atoms: C_6 and C_8 + 6 A between atoms: C_8 and C_9 + 7 A between atoms: C_9 and C_10 + 8 A between atoms: C_16 and O_17 + 9 A between atoms: C_19 and O_20 + +> +F 9 + +> +0.0 + +> +2.715 + +> +4.755 + +$$$$