Mercurial > repos > bgruening > autodock_vina
changeset 6:0ae768a0e5c0 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
| author | bgruening |
|---|---|
| date | Wed, 19 Jun 2019 06:43:41 -0400 |
| parents | c410ffcabf9d |
| children | 7b2f205b3f68 |
| files | convert_pdbqt_to_sdf.py docking.xml test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf |
| diffstat | 3 files changed, 1801 insertions(+), 12 deletions(-) [+] |
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--- /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 <input-pdbqt-file> <output-sdf-file>") + 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() +
--- 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 id="docking" name="Docking" version="0.2.0"> +<tool id="docking" name="Docking" version="0.2.1"> <description>tool to perform protein-ligand docking with Autodock Vina</description> <requirements> <requirement type="package" version="1.1.2">autodock-vina</requirement> + <requirement type="package" version="2.4.1">openbabel</requirement> </requirements> <stdio> <exit_code range="1" /> @@ -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 ]]></command> @@ -65,15 +74,27 @@ </when> <when value="file"> <param type="data" name="box" format="txt" label="Box configuration" help="Text file with the box configurations" /> + <param type="integer" name="exh" label="Exhaustiveness" help="The number of poses to return from the docking job (optional, will override any value specified in the config file)" optional="true"/> </when> </conditional> + <param type="select" name="output_format" label="Output format" help="Select a format for the output files"> + <option value="pdbqt" selected="true">PDBQT (and separate log file with binding scores)</option> + <option value="sdf">SDF</option> + </param> </inputs> <outputs> - <data name="file_output1" format="pdbqt" /> - <data name="file_output2" format="txt" /> + <data name="file_output1" format="pdbqt"> + <filter>output_format == 'pdbqt'</filter> + </data> + <data name="file_output2" format="txt"> + <filter>output_format == 'pdbqt'</filter> + </data> + <data name="sdf_output" format="sdf"> + <filter>output_format == 'sdf'</filter> + </data> </outputs> <tests> - <test> + <test expect_num_outputs="2"> <param name="receptor" value="3u1i_for_DM.pdbqt"/> <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/> <param name="config_params" value="vals"/> @@ -85,32 +106,140 @@ <param name="size_z" value="23.60" /> <param name="seed" value="true" /> <param name="seed_value" value="1" /> - <param name="exhaustivenesss" value="10" /> + <param name="exhaustiveness" value="10" /> + <param name="output_format" value="pdbqt" /> <output name="file_output1" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt"/> <output name="file_output2" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.log"/> </test> - <test> + <test expect_num_outputs="2"> <param name="receptor" value="3u1i_for_DM.pdbqt"/> <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/> <param name="config_params" value="file"/> <param name="box" value="config_complexo_dm.txt"/> + <param name="output_format" value="pdbqt" /> <output name="file_output1" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt"/> <output name="file_output2" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.log"/> </test> + <test expect_num_outputs="1"> + <param name="receptor" value="3u1i_for_DM.pdbqt"/> + <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/> + <param name="config_params" value="file"/> + <param name="box" value="config_complexo_dm.txt"/> + <param name="output_format" value="sdf" /> + <output name="sdf_output" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf" lines_diff="40"/> + </test> </tests> <help><![CDATA[ This tool performs protein-ligand docking using the Autodock Vina program. +----- + +.. class:: infomark + **Inputs** The first two inputs required are files (in the pdbqt format) describing the receptor and ligand respectively. These files are produced by the receptor and ligand preparation tools. In addition, parameters for docking must be defined. The Cartesian coordinates of the center of the binding site should be provided, along with the size of the binding site along each dimension. Effectively, this defines a cuboidal volume in which docking is performed. Alternatively, a config file can be uploaded containing this information - such a file can be generated from the box parameter calculation file. +A format for the output should also be selected: the available options are PDBQT or SDF. + +----- + +.. class:: infomark + **Outputs** -Two outputs are generated by this tool. The first is another pdbqt file containing the molecular structure resulting from docking, such as the following example:: +Either PDBQT or SDF may be selected as output. + +**Option 1: SDF** + +An SDF file is produced as output. The binding affinity scores are also contained within the SDF file.:: + + 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 + > <MODEL> + 1 + + > <REMARK> + 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 + + > <TORSDO> + F 9 + + > <SCORE> + 0.0 + + > <RMSD_LB> + 0.000 + + > <RMSD_UB> + 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
--- /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 +> <MODEL> +1 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +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 +> <MODEL> +2 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +3.859 + +> <RMSD_UB> +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 +> <MODEL> +3 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +2.967 + +> <RMSD_UB> +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 +> <MODEL> +4 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +7.373 + +> <RMSD_UB> +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 +> <MODEL> +5 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +10.065 + +> <RMSD_UB> +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 +> <MODEL> +6 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +9.552 + +> <RMSD_UB> +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 +> <MODEL> +7 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +4.758 + +> <RMSD_UB> +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 +> <MODEL> +8 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +8.908 + +> <RMSD_UB> +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 +> <MODEL> +9 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +4.989 + +> <RMSD_UB> +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 +> <MODEL> +10 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +6.560 + +> <RMSD_UB> +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 +> <MODEL> +11 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +4.373 + +> <RMSD_UB> +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 +> <MODEL> +12 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +5.905 + +> <RMSD_UB> +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 +> <MODEL> +13 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +12.324 + +> <RMSD_UB> +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 +> <MODEL> +14 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +5.481 + +> <RMSD_UB> +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 +> <MODEL> +15 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +4.529 + +> <RMSD_UB> +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 +> <MODEL> +16 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +2.548 + +> <RMSD_UB> +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 +> <MODEL> +17 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +7.043 + +> <RMSD_UB> +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 +> <MODEL> +18 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +5.414 + +> <RMSD_UB> +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 +> <MODEL> +19 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +5.737 + +> <RMSD_UB> +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 +> <MODEL> +20 + +> <REMARK> + 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 + +> <TORSDO> +F 9 + +> <SCORE> +0.0 + +> <RMSD_LB> +2.715 + +> <RMSD_UB> +4.755 + +$$$$