Mercurial > repos > bgruening > autodock_vina
changeset 8:7a871df65202 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:13:41 -0400 |
| parents | 7b2f205b3f68 |
| children | 90ea16534012 |
| files | convert_pdbqt_to_sdf.py docking.xml test-data/box.txt test-data/ligand1_docked.sdf test-data/ligand2_docked.sdf test-data/ligand3_docked.sdf test-data/ligand4_docked.sdf test-data/ligand5_docked.sdf test-data/ligand_docked.sdf |
| diffstat | 9 files changed, 1291 insertions(+), 2448 deletions(-) [+] |
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--- a/convert_pdbqt_to_sdf.py Wed Oct 02 12:49:30 2019 -0400 +++ b/convert_pdbqt_to_sdf.py Tue Jul 28 08:13:41 2020 -0400 @@ -1,6 +1,6 @@ -import pybel, openbabel import sys +from openbabel import pybel, openbabel def main(): if len(sys.argv) == 3:
--- a/docking.xml Wed Oct 02 12:49:30 2019 -0400 +++ b/docking.xml Tue Jul 28 08:13:41 2020 -0400 @@ -1,9 +1,13 @@ -<tool id="docking" name="VINA Docking" version="0.3.0"> +<tool id="docking" name="VINA Docking" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <macros> + <token name="@TOOL_VERSION@">1.1.2</token> + <token name="@GALAXY_VERSION@">0</token> + </macros> <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> - <requirement type="package" version="20190722">parallel</requirement> + <requirement type="package" version="@TOOL_VERSION@">autodock-vina</requirement> + <requirement type="package" version="3.1.1">openbabel</requirement> + <requirement type="package" version="20200722">parallel</requirement> </requirements> <command detect_errors="exit_code"><![CDATA[ #if $ligands.is_of_type("sdf") @@ -97,7 +101,7 @@ <param name="ligands" value="input_ligand.pdbqt"/> <param name="box" value="box.txt"/> <output_collection name="sdf_outputs" type="list" count="1"> - <element name="ligand1_docked" file="ligand1_docked.sdf" lines_diff="20"/> + <element name="ligand1_docked" file="ligand_docked.sdf" lines_diff="1084"/> </output_collection> </test> @@ -114,10 +118,10 @@ <param name="size_y" value="10.205999999999996" /> <param name="size_z" value="15.521999999999991" /> <param name="seed" value="true" /> - <param name="seed_value" value="1" /> + <param name="seed_value" value="8" /> <param name="exh" value="10" /> <output_collection name="sdf_outputs" type="list" count="1"> - <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="20"/> + <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="1084"/> </output_collection> </test>
--- a/test-data/box.txt Wed Oct 02 12:49:30 2019 -0400 +++ b/test-data/box.txt Tue Jul 28 08:13:41 2020 -0400 @@ -1,4 +1,4 @@ - +seed = 8 size_x = 18.768 size_y = 10.205999999999996 size_z = 15.521999999999991
--- a/test-data/ligand1_docked.sdf Wed Oct 02 12:49:30 2019 -0400 +++ b/test-data/ligand1_docked.sdf Tue Jul 28 08:13:41 2020 -0400 @@ -1,39 +1,39 @@ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9000 -44.6750 75.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6880 -44.2080 75.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5200 -44.3960 75.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5270 -45.0480 73.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7620 -45.5050 73.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9390 -45.3290 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2740 -45.2520 73.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2120 -46.1670 72.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0360 -46.3510 71.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8990 -45.6380 71.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9370 -44.7260 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1110 -44.5390 73.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0530 -44.4790 76.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.3930 -44.6860 76.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2720 -44.2530 75.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.3200 -42.7760 75.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7140 -42.4870 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9750 -41.9560 75.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 + 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9810 -45.3120 74.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.8000 -45.4860 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5650 -45.0460 73.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5600 -44.4150 75.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7310 -44.2300 75.8970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3080 -45.2470 73.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1600 -44.5040 73.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9830 -44.6880 72.7230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9280 -45.6270 71.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0510 -46.3710 71.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2300 -46.1900 72.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0990 -44.4850 76.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4420 -44.6700 76.3250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3130 -44.2430 75.3990 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3440 -42.7630 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7170 -42.4800 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9800 -41.9400 75.8900 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 1 13 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 12 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 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 + 7 8 1 0 0 0 0 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 10 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 + 9 8 2 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 + 12 7 2 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 @@ -70,52 +70,52 @@ $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 13 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 8 1 0 0 0 0 - 7 4 1 0 0 0 0 - 9 8 2 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 - 12 7 2 0 0 0 0 + 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 15 13 1 0 0 0 0 - 15 14 1 1 0 0 0 + 16 17 1 0 0 0 0 16 15 1 0 0 0 0 - 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> - VINA RESULT: -6.3 0.098 1.351 + VINA RESULT: -5.8 3.237 7.165 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,44 +131,44 @@ F 4 > <SCORE> --6.3 +-5.8 > <RMSD_LB> -0.098 +3.237 > <RMSD_UB> -1.351 +7.165 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 - 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 + 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 4 7 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 + 4 5 1 0 0 0 0 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 @@ -186,7 +186,78 @@ 3 > <REMARK> - VINA RESULT: -5.7 3.624 7.224 + VINA RESULT: -5.8 3.605 7.128 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.605 + +> <RMSD_UB> +7.128 + +$$$$ += + OpenBabel07272015563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.7 4.132 5.378 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -205,59 +276,59 @@ -5.7 > <RMSD_LB> -3.624 +4.132 > <RMSD_UB> -7.224 +5.378 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 - 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 1 0 0 0 0 - 2 1 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 4 7 1 0 0 0 0 - 6 5 2 0 0 0 0 + 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 - 8 9 1 0 0 0 0 + 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 1 1 0 0 0 0 + 11 12 2 0 0 0 0 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 + 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> -4 +5 > <REMARK> - VINA RESULT: -5.7 3.358 7.047 + VINA RESULT: -5.7 1.315 2.281 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -276,59 +347,59 @@ -5.7 > <RMSD_LB> -3.358 +1.315 > <RMSD_UB> -7.047 +2.281 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 - 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 1 13 1 0 0 0 0 - 1 2 2 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 5 6 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 7 4 1 0 0 0 0 - 9 8 2 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 - 12 7 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 - 16 18 1 0 0 0 0 + 16 17 1 0 0 0 0 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> -5 +6 > <REMARK> - VINA RESULT: -5.6 1.306 2.024 + VINA RESULT: -5.5 1.448 2.150 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -344,62 +415,62 @@ F 4 > <SCORE> --5.6 +-5.5 > <RMSD_LB> -1.306 +1.448 > <RMSD_UB> -2.024 +2.150 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 1 6 2 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 7 4 1 0 0 0 0 + 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 7 12 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 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 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 18 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 M END > <MODEL> -6 +7 > <REMARK> - VINA RESULT: -5.6 1.752 2.598 + VINA RESULT: -5.2 5.042 7.639 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,122 +486,51 @@ F 4 > <SCORE> --5.6 +-5.2 > <RMSD_LB> -1.752 +5.042 > <RMSD_UB> -2.598 +7.639 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 - 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8370 -44.2960 72.2850 O 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 + 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0 + 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 4 7 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 8 9 2 0 0 0 0 - 8 7 1 0 0 0 0 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 + 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 - 15 13 1 0 0 0 0 - 15 14 1 1 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 -M END -> <MODEL> -7 - -> <REMARK> - VINA RESULT: -5.4 3.080 6.787 - Name = - 5 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_8 - 2 A between atoms: C_2 and C_13 - 3 A between atoms: C_8 and C_9 - 4 A between atoms: C_8 and O_18 - 5 A between atoms: C_10 and O_18 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --5.4 - -> <RMSD_LB> -3.080 - -> <RMSD_UB> -6.787 - -$$$$ -= - OpenBabel09021916083D - - 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 - 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 7 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 8 2 0 0 0 0 - 7 12 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 @@ -541,7 +541,7 @@ 8 > <REMARK> - VINA RESULT: -5.1 4.107 6.896 + VINA RESULT: -5.1 4.047 6.722 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -560,59 +560,59 @@ -5.1 > <RMSD_LB> -4.107 +4.047 > <RMSD_UB> -6.896 +6.722 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 - 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 + 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 + 4 3 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 6 5 1 0 0 0 0 - 7 8 2 0 0 0 0 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 - 11 10 1 0 0 0 0 + 10 11 1 0 0 0 0 12 11 2 0 0 0 0 - 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> - VINA RESULT: -5.1 4.937 7.596 + VINA RESULT: -5.0 4.531 6.799 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -628,12 +628,12 @@ F 4 > <SCORE> --5.1 +-5.0 > <RMSD_LB> -4.937 +4.531 > <RMSD_UB> -7.596 +6.799 $$$$
--- a/test-data/ligand2_docked.sdf Wed Oct 02 12:49:30 2019 -0400 +++ b/test-data/ligand2_docked.sdf Tue Jul 28 08:13:41 2020 -0400 @@ -1,39 +1,39 @@ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.7270 -43.7450 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2320 -43.8770 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9030 -44.5770 75.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2880 -44.7130 75.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9550 -45.4820 74.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0120 -44.1090 76.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3700 -43.3850 77.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1200 -42.7180 78.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9820 -43.2890 77.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4390 -44.2310 76.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8300 -44.9440 76.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2890 -43.4500 75.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0090 -42.3660 75.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6760 -43.9990 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7980 -44.7930 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6010 -46.1780 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 + 30.6630 -43.6920 75.9580 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.9860 -42.7620 78.3530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.1620 -43.8570 76.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8840 -43.2860 77.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2670 -43.4120 77.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9330 -44.1500 76.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2380 -44.7360 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8570 -44.5700 75.0810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9310 -45.5200 74.0510 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.2490 -43.5480 75.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3550 -44.3030 76.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0120 -42.4630 75.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7080 -45.0190 76.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6290 -44.1290 75.4640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 38.5260 -46.2360 74.4260 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.8100 -44.8480 74.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 14 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 10 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 14 1 0 0 0 0 M END > <MODEL> 1 @@ -67,47 +67,47 @@ $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.7330 -43.6060 76.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2340 -43.7750 76.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0410 -43.2270 77.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4260 -43.3690 77.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2450 -42.7520 78.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0040 -44.0990 76.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2200 -44.6770 75.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8090 -45.4740 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8400 -44.4960 75.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4270 -44.2630 76.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8070 -45.0000 76.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2860 -43.4900 75.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0290 -42.3860 75.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6520 -44.0730 75.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7120 -44.8940 74.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5590 -46.2750 74.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 2 0 0 0 0 - 4 3 1 0 0 0 0 + 30.6380 -43.6200 76.0040 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.8470 -45.5590 74.0520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.1370 -43.7980 76.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8070 -44.5440 75.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1860 -44.7340 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9040 -44.1390 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2610 -43.3840 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8790 -43.2340 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0070 -42.7480 78.3160 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.2350 -43.5470 75.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3240 -44.3110 76.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0170 -42.4440 75.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6610 -45.0490 76.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6100 -44.1400 75.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 38.5170 -46.2330 74.4250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.7920 -44.8410 74.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 8 1 0 0 0 0 4 5 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 9 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 2 1 0 0 0 0 - 10 6 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 14 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 10 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 14 1 0 0 0 0 M END > <MODEL> 2 > <REMARK> - VINA RESULT: -4.9 0.118 2.246 + VINA RESULT: -4.9 0.054 2.245 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -128,54 +128,54 @@ -4.9 > <RMSD_LB> -0.118 +0.054 > <RMSD_UB> -2.246 +2.245 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0110 -46.2540 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6410 -45.6700 75.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3810 -44.9390 76.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1300 -44.3850 76.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9150 -43.6000 77.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1140 -44.5800 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3400 -45.3070 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2700 -45.5280 73.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6120 -45.8370 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8230 -44.0090 75.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7200 -43.0420 75.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7400 -44.6890 76.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7580 -45.8050 76.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4150 -44.0110 75.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3610 -43.2680 74.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8410 -44.0280 73.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 + 38.0230 -46.2220 74.8450 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.2980 -45.4940 73.2830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.6490 -45.6390 75.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6310 -45.8040 74.1540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3560 -45.2750 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1160 -44.5520 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1210 -44.3600 76.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3760 -44.9120 76.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8910 -43.5790 77.7450 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.7380 -44.6630 76.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8230 -43.9830 75.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7530 -45.7780 76.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7190 -43.0170 75.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4130 -43.9890 75.9400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 29.7710 -44.0660 73.6790 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.3520 -43.2890 74.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 8 1 0 0 0 0 4 5 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 9 2 1 0 0 0 0 - 10 12 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 12 2 0 0 0 0 11 10 1 0 0 0 0 - 12 13 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 10 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 14 1 0 0 0 0 M END > <MODEL> 3 > <REMARK> - VINA RESULT: -4.9 2.960 5.795 + VINA RESULT: -4.9 2.926 5.781 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -196,54 +196,54 @@ -4.9 > <RMSD_LB> -2.960 +2.926 > <RMSD_UB> -5.795 +5.781 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 37.9950 -46.2420 74.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6310 -45.6410 75.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6040 -45.8070 74.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3360 -45.2680 74.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2650 -45.4860 73.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1090 -44.5430 75.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1210 -44.3610 76.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9070 -43.5920 77.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3670 -44.9230 76.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8080 -43.9900 75.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6920 -43.0240 75.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7290 -44.6830 76.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -45.7970 76.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3970 -44.0250 75.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3400 -43.3070 74.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7270 -44.0560 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 + 38.0050 -46.2210 74.8190 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.8850 -43.6110 77.7760 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.6360 -45.6310 75.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3620 -44.9220 76.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1100 -44.3700 76.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1040 -44.5530 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3420 -45.2690 74.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6140 -45.7970 74.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2760 -45.4880 73.3030 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.7240 -44.7130 76.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7980 -44.0100 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7600 -45.8260 76.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6750 -43.0460 75.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3870 -44.0650 75.9250 C 0 0 0 0 0 2 0 0 0 0 0 0 + 29.8160 -44.0300 73.6440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.3450 -43.2990 74.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 2 0 0 0 0 9 7 1 0 0 0 0 - 10 12 1 0 0 0 0 + 10 12 2 0 0 0 0 11 10 1 0 0 0 0 - 12 13 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 10 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 14 1 0 0 0 0 M END > <MODEL> 4 > <REMARK> - VINA RESULT: -4.8 2.958 5.379 + VINA RESULT: -4.8 2.936 5.356 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -264,54 +264,54 @@ -4.8 > <RMSD_LB> -2.958 +2.936 > <RMSD_UB> -5.379 +5.356 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0500 -44.6890 74.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6310 -44.7300 74.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6330 -45.3790 74.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3180 -45.4370 74.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2830 -46.1590 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0140 -44.8170 75.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9980 -44.1580 76.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7050 -43.4880 77.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2940 -44.1340 75.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6670 -44.8760 76.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4200 -45.6500 76.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7140 -43.9580 75.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -43.1100 75.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5300 -43.9780 76.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1410 -42.6970 77.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9190 -42.2320 78.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 + 33.2290 -45.8600 73.2900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.8690 -43.7300 77.0020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.2580 -45.0660 74.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4600 -44.7550 75.1960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5240 -44.0310 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3120 -43.6120 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0760 -43.9130 76.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0820 -44.6420 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7650 -43.4850 76.9630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.4340 -41.5330 78.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3240 -42.8700 78.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2510 -40.7400 77.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2460 -43.3800 79.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8510 -41.0030 79.6230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 35.8650 -39.8690 80.0590 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.5380 -39.7800 79.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 10 2 0 0 0 0 + 16 14 1 0 0 0 0 + 16 15 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> - VINA RESULT: -4.5 2.763 5.379 + VINA RESULT: -4.4 3.022 4.768 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -329,57 +329,57 @@ F 3 > <SCORE> --4.5 +-4.4 > <RMSD_LB> -2.763 +3.022 > <RMSD_UB> -5.379 +4.768 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 33.2740 -46.1140 73.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2350 -45.2530 74.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0270 -44.8930 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9590 -44.1040 76.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6150 -43.7500 76.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1640 -43.6750 76.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4080 -44.0260 76.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7220 -43.5880 76.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4060 -44.8150 75.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1120 -42.8710 78.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0600 -43.3400 78.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1290 -41.5260 78.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9030 -40.7970 77.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4950 -40.8990 79.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3180 -39.7680 79.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5320 -39.8880 80.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 9 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 6 10 1 0 0 0 0 - 7 6 1 0 0 0 0 + 34.1020 -42.8360 78.0350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2120 -43.8830 75.0250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.5570 -43.5290 76.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2170 -43.4180 76.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.6800 -44.0490 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5460 -44.8210 74.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9050 -44.9610 74.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3790 -44.3080 76.0060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8500 -45.7930 74.0470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.9210 -44.9500 72.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0410 -45.4940 73.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4780 -43.9270 71.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7570 -46.4300 73.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9930 -45.6600 71.2190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 28.7910 -46.1550 71.8790 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.1510 -46.5830 71.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 7 8 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 12 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 7 1 0 0 0 0 10 11 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 12 2 0 0 0 0 - 15 14 1 0 0 0 0 - 15 16 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 10 1 0 0 0 0 + 16 15 1 0 0 0 0 M END > <MODEL> 6 > <REMARK> - VINA RESULT: -4.4 3.106 4.850 + VINA RESULT: -4.4 3.619 5.454 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -400,54 +400,54 @@ -4.4 > <RMSD_LB> -3.106 +3.619 > <RMSD_UB> -4.850 +5.454 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 37.4790 -45.2240 74.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1180 -45.0510 74.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9750 -44.3800 76.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7340 -44.2020 76.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6480 -43.4610 77.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6030 -44.7210 75.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7050 -45.3990 74.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5070 -45.9630 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9750 -45.5460 74.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3180 -44.5390 76.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9880 -45.2570 77.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5250 -43.4650 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6380 -42.6370 75.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4470 -43.2750 77.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4060 -41.9700 77.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3500 -41.7760 79.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 + 37.6660 -45.0510 74.2760 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.2170 -43.3860 77.5340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.2250 -44.9910 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8580 -44.2660 75.8520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5410 -44.1940 76.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5660 -44.8900 75.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8990 -45.6390 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2350 -45.6720 74.0350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8740 -46.4020 73.6340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.2640 -44.0020 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1980 -44.8530 75.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3560 -43.3450 74.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9190 -45.5020 76.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0390 -43.8400 76.3840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 30.6240 -41.9060 77.5880 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.3200 -43.2980 77.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 9 2 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 7 1 0 0 0 0 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 15 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > <MODEL> 7 > <REMARK> - VINA RESULT: -4.4 2.847 5.816 + VINA RESULT: -4.4 2.872 5.439 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -468,54 +468,54 @@ -4.4 > <RMSD_LB> -2.847 +2.872 > <RMSD_UB> -5.816 +5.439 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 29.2690 -46.5680 70.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9950 -45.8610 71.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2800 -46.2360 72.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9750 -45.6010 73.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3680 -46.0550 73.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3390 -44.5460 73.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0420 -44.1320 73.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3330 -42.9960 74.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4010 -44.8100 72.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0440 -43.8770 74.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6940 -43.1840 74.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8900 -44.1170 76.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3600 -45.1120 76.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3840 -43.0420 77.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0560 -41.7460 76.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0630 -40.8000 77.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 9 1 0 0 0 0 - 3 4 1 0 0 0 0 + 33.0000 -46.1400 73.3060 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2820 -43.6030 76.6920 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.9430 -45.2800 74.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7280 -44.8410 75.0580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.6390 -44.0430 76.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8370 -43.6810 76.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0840 -44.1000 76.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1040 -44.8940 75.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3820 -43.7140 77.0000 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.8340 -41.5100 78.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7990 -42.8550 78.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6140 -40.7950 77.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7430 -43.3080 78.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2110 -40.8640 79.3090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 35.4760 -40.2630 79.5100 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.1610 -39.8380 79.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 4 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 6 10 1 0 0 0 0 + 5 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 11 1 0 0 0 0 7 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 14 1 0 0 0 0 11 10 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 15 14 1 0 0 0 0 - 15 16 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 10 2 0 0 0 0 + 16 14 1 0 0 0 0 + 16 15 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> - VINA RESULT: -4.3 3.964 5.892 + VINA RESULT: -4.3 3.225 4.866 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -536,54 +536,54 @@ -4.3 > <RMSD_LB> -3.964 +3.225 > <RMSD_UB> -5.892 +4.866 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 36.2810 -45.5880 74.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7970 -45.3090 74.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0060 -45.8780 73.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6360 -45.6430 73.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8340 -46.2940 72.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0540 -44.8050 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8200 -44.2170 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2240 -43.3170 76.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1850 -44.4900 75.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6450 -44.5600 74.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0630 -45.1230 75.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0510 -43.6230 73.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5710 -43.0480 72.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6490 -43.2470 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.7000 -44.2290 73.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2950 -44.1460 72.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 2 1 0 0 0 0 + 35.5480 -45.7130 74.5570 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.3000 -46.2290 71.9160 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.0930 -45.3600 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3660 -45.9050 73.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0260 -45.5970 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4110 -44.6960 73.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1140 -44.1190 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4520 -44.4680 75.1980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.4790 -43.1430 75.9840 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.5910 -43.3600 72.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0360 -44.3410 73.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2420 -42.8290 72.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3620 -44.8570 74.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1920 -42.8760 73.2290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 28.2990 -41.2320 74.9080 C 0 0 0 0 0 1 0 0 0 0 0 0 + 27.9580 -42.5780 74.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 3 1 1 0 0 0 0 + 3 8 1 0 0 0 0 4 3 2 0 0 0 0 - 4 6 1 0 0 0 0 5 4 1 0 0 0 0 - 6 7 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 7 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 10 6 1 0 0 0 0 + 10 14 1 0 0 0 0 10 11 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 15 14 1 0 0 0 0 + 11 6 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 16 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 9 > <REMARK> - VINA RESULT: -4.3 3.971 6.363 + VINA RESULT: -4.3 4.096 6.992 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -604,9 +604,9 @@ -4.3 > <RMSD_LB> -3.971 +4.096 > <RMSD_UB> -6.363 +6.992 $$$$
--- a/test-data/ligand3_docked.sdf Wed Oct 02 12:49:30 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,594 +0,0 @@ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 35.5160 -44.1770 76.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5400 -44.3480 75.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8770 -44.9300 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1800 -45.3120 74.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1490 -45.1400 75.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8160 -44.5650 76.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5720 -45.5740 74.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.4810 -44.8440 75.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7610 -46.6440 74.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.3170 -42.2230 77.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0570 -43.6050 77.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2440 -43.9490 75.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4200 -44.9350 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8380 -45.0140 73.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1260 -46.2430 73.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 7 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 3 1 0 0 0 0 - 15 14 1 0 0 0 0 -M END -> <MODEL> -1 - -> <REMARK> - VINA RESULT: -4.7 0.000 0.000 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --4.7 - -> <RMSD_LB> -0.000 - -> <RMSD_UB> -0.000 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 34.4290 -45.2520 74.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1990 -44.7310 75.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2630 -44.2340 76.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5440 -44.2810 76.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7700 -44.8010 74.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7120 -45.2930 74.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.1730 -44.8380 74.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6020 -43.8130 73.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.8260 -45.8920 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8550 -44.9990 72.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3040 -45.6970 73.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9220 -44.7010 76.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2040 -43.5000 76.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9060 -43.7790 77.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2090 -42.4370 78.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 12 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 14 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 1 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 1 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 15 1 0 0 0 0 -M END -> <MODEL> -2 - -> <REMARK> - VINA RESULT: -4.5 0.957 3.283 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --4.5 - -> <RMSD_LB> -0.957 - -> <RMSD_UB> -3.283 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 34.9310 -45.2610 74.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3050 -44.6220 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9790 -44.1880 75.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3000 -44.3700 74.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9260 -45.0050 73.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2450 -45.4440 73.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1730 -45.2170 72.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4430 -46.2120 72.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3220 -44.3810 71.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2740 -45.0460 74.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2260 -45.6480 75.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9910 -44.4250 77.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7130 -43.1990 77.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4960 -43.5570 76.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4160 -42.6320 76.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 11 1 0 0 0 0 - 1 2 2 0 0 0 0 - 2 12 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 14 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 6 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 15 14 1 0 0 0 0 -M END -> <MODEL> -3 - -> <REMARK> - VINA RESULT: -4.3 1.776 4.779 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --4.3 - -> <RMSD_LB> -1.776 - -> <RMSD_UB> -4.779 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 35.5220 -43.9880 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6340 -44.1120 75.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5070 -44.7340 74.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2870 -45.2460 73.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1820 -45.1230 74.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3030 -44.5000 75.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8420 -45.6720 74.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8360 -46.6030 73.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8130 -45.1630 74.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6890 -42.7460 78.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7740 -43.3510 77.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8560 -43.6160 75.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7430 -44.5870 76.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.6750 -44.8130 73.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.9300 -43.8820 72.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 5 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 7 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 3 1 0 0 0 0 - 15 14 1 0 0 0 0 -M END -> <MODEL> -4 - -> <REMARK> - VINA RESULT: -4.2 1.517 4.201 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --4.2 - -> <RMSD_LB> -1.517 - -> <RMSD_UB> -4.201 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 36.4800 -44.7740 74.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5970 -44.1430 75.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4810 -44.0160 76.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2580 -44.4930 75.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1440 -45.1190 74.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2550 -45.2520 73.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8060 -45.6550 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7880 -45.1380 74.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7930 -46.5850 73.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8690 -43.9040 72.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.6480 -44.8450 73.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8150 -43.6510 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7100 -44.6340 76.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7260 -43.3570 77.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7810 -42.4080 78.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 12 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 14 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 1 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 1 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 15 1 0 0 0 0 -M END -> <MODEL> -5 - -> <REMARK> - VINA RESULT: -4.2 1.498 4.893 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --4.2 - -> <RMSD_LB> -1.498 - -> <RMSD_UB> -4.893 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 34.1110 -40.8850 78.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8520 -40.4420 78.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1310 -39.5180 78.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6530 -39.0640 80.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9050 -39.5070 80.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6300 -40.4240 79.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4820 -38.9960 81.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7040 -39.0930 81.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7030 -38.5000 82.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0370 -43.0820 78.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7200 -41.7810 77.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3240 -40.9110 76.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5540 -42.1020 77.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9060 -39.1890 78.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7250 -39.4020 79.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 1 0 0 0 0 - 2 1 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 11 10 1 0 0 0 0 - 11 1 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 2 1 0 0 0 0 - 14 3 1 0 0 0 0 - 14 15 1 0 0 0 0 -M END -> <MODEL> -6 - -> <REMARK> - VINA RESULT: -4.0 4.376 7.426 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --4.0 - -> <RMSD_LB> -4.376 - -> <RMSD_UB> -7.426 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 29.8130 -43.9080 73.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2080 -44.0120 73.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9270 -44.7420 72.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2560 -45.3800 71.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8680 -45.2760 71.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.1470 -44.5450 72.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.1350 -45.9630 70.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4720 -47.1180 70.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.2290 -45.3360 70.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3740 -42.0760 74.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2270 -43.1570 74.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8750 -43.3890 74.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9080 -44.1270 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2790 -44.7860 73.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8740 -45.9710 73.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 15 1 0 0 0 0 -M END -> <MODEL> -7 - -> <REMARK> - VINA RESULT: -3.8 3.822 6.869 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --3.8 - -> <RMSD_LB> -3.822 - -> <RMSD_UB> -6.869 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 33.5480 -39.4820 80.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3290 -40.1670 80.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1350 -41.1280 79.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1420 -41.3810 78.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3540 -40.6970 78.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5520 -39.7420 79.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4610 -40.9870 77.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6930 -42.1710 77.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0820 -40.0230 77.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5580 -38.7910 82.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6150 -38.5740 81.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3180 -39.9000 81.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4360 -38.8530 80.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.8920 -41.7040 79.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4610 -42.4730 78.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 11 1 0 0 0 0 - 2 1 1 0 0 0 0 - 2 12 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 11 10 1 0 0 0 0 - 13 12 1 0 0 0 0 - 15 14 1 0 0 0 0 -M END -> <MODEL> -8 - -> <REMARK> - VINA RESULT: -3.7 4.675 6.625 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --3.7 - -> <RMSD_LB> -4.675 - -> <RMSD_UB> -6.625 - -$$$$ -= - OpenBabel09021916093D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 34.1480 -43.6220 77.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8810 -43.8000 76.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7470 -44.4510 75.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8720 -44.8960 74.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1320 -44.7170 75.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2690 -44.0730 76.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3620 -45.2200 74.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8640 -44.4890 73.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8100 -46.3410 74.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8100 -41.7230 78.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1440 -42.9800 78.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7600 -43.3380 77.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3800 -42.0080 76.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4580 -44.5350 74.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1740 -44.2830 73.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 11 1 0 0 0 0 - 2 1 1 0 0 0 0 - 2 12 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 9 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 11 10 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 3 1 0 0 0 0 - 15 14 1 0 0 0 0 -M END -> <MODEL> -9 - -> <REMARK> - VINA RESULT: -3.7 1.807 2.240 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and O_11 - 2 A between atoms: C_2 and C_5 - 3 A between atoms: C_3 and O_11 - 4 A between atoms: C_7 and O_13 - 5 A between atoms: C_8 and O_12 - 6 A between atoms: C_9 and O_12 - 7 A between atoms: C_10 and O_13 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --3.7 - -> <RMSD_LB> -1.807 - -> <RMSD_UB> -2.240 - -$$$$
--- a/test-data/ligand4_docked.sdf Wed Oct 02 12:49:30 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,621 +0,0 @@ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 33.6530 -43.4110 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5760 -44.3910 75.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3800 -45.0310 75.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9550 -44.6740 76.4480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2790 -45.9490 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3990 -46.2450 73.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6040 -45.6350 73.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6850 -44.7210 75.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2300 -43.9700 75.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3670 -43.9700 78.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0650 -44.6170 77.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6770 -44.4160 78.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1170 -42.9680 78.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2970 -40.4860 78.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3820 -41.6490 79.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 - 33.8390 -41.4730 80.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5070 -41.7050 81.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 10 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 3 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 2 2 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 11 10 1 0 0 0 0 - 13 15 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 -M END -> <MODEL> -1 - -> <REMARK> - VINA RESULT: -4.7 0.000 0.000 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.7 - -> <RMSD_LB> -0.000 - -> <RMSD_UB> -0.000 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 33.7330 -43.3710 76.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6010 -44.3820 75.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6940 -44.7140 75.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2330 -43.9510 75.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6020 -45.6330 74.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3890 -46.2380 73.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2810 -45.9390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3930 -45.0150 75.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9660 -44.6710 76.4840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3590 -43.9470 78.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0640 -44.6080 77.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6220 -44.3800 78.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0770 -42.9630 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2850 -40.4890 78.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3570 -41.6340 79.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 - 33.8170 -41.4200 80.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9040 -41.7450 80.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 10 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 2 2 0 0 0 0 - 5 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 2 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 11 10 1 0 0 0 0 - 13 15 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 -M END -> <MODEL> -2 - -> <REMARK> - VINA RESULT: -4.7 0.050 2.418 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.7 - -> <RMSD_LB> -0.050 - -> <RMSD_UB> -2.418 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 32.3950 -40.3690 79.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0640 -39.8760 80.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3520 -39.7680 81.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6680 -40.2240 81.7290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9360 -39.3050 82.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2650 -38.9350 82.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0080 -39.0260 81.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4040 -39.4890 80.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.3840 -39.5920 79.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4090 -41.8600 79.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4350 -42.1470 79.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8620 -42.2320 79.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1220 -42.4020 77.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9230 -44.0530 77.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5330 -42.8500 78.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 - 34.6810 -43.1590 79.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8080 -43.1800 80.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 8 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 1 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 10 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 10 1 0 0 0 0 - 15 14 1 6 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 -M END -> <MODEL> -3 - -> <REMARK> - VINA RESULT: -4.4 3.645 6.846 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.4 - -> <RMSD_LB> -3.645 - -> <RMSD_UB> -6.846 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 35.7070 -44.9700 76.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2960 -44.4670 75.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7350 -43.6240 76.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6950 -43.1410 78.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4330 -43.1520 76.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6620 -43.5320 75.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1760 -44.3650 74.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4810 -44.8280 74.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0920 -45.8770 73.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7160 -44.0090 75.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6070 -43.1500 76.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5360 -43.8900 74.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 - 38.1410 -44.4280 75.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0130 -44.3040 73.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7750 -44.8630 74.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.8440 -46.2800 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7630 -46.5450 73.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 8 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 2 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 1 1 0 0 0 0 - 12 10 1 0 0 0 0 - 15 14 1 6 0 0 0 - 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 -M END -> <MODEL> -4 - -> <REMARK> - VINA RESULT: -4.4 3.506 4.651 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.4 - -> <RMSD_LB> -3.506 - -> <RMSD_UB> -4.651 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 35.7040 -44.9490 76.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2860 -44.4540 76.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4820 -44.8210 74.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1350 -45.8800 73.7170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1750 -44.3720 74.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6510 -43.5300 75.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4110 -43.1410 76.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7170 -43.5990 76.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6400 -43.0840 78.3510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6890 -43.9940 75.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5620 -43.1120 76.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5050 -43.9290 74.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 - 38.1240 -44.3710 75.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0270 -44.2860 73.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7740 -44.8260 74.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.8450 -46.2440 74.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 - 39.5920 -46.5590 74.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 8 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 1 1 0 0 0 0 - 12 10 1 0 0 0 0 - 15 14 1 6 0 0 0 - 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 17 1 0 0 0 0 -M END -> <MODEL> -5 - -> <REMARK> - VINA RESULT: -4.4 3.508 4.663 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.4 - -> <RMSD_LB> -3.508 - -> <RMSD_UB> -4.663 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 32.4750 -40.3340 79.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0920 -39.8320 80.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4410 -39.4960 80.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4170 -39.6490 79.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0420 -39.0420 81.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2830 -38.9230 82.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9430 -39.2450 82.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3610 -39.6990 81.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6620 -40.0910 81.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4180 -41.8260 79.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4280 -42.0710 79.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9120 -42.1940 79.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0220 -42.4330 77.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7160 -44.1620 77.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4290 -42.9390 78.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 - 34.6480 -43.2460 79.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2080 -42.5830 80.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 8 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 7 2 0 0 0 0 - 10 1 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 10 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 10 1 0 0 0 0 - 15 14 1 6 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 -M END -> <MODEL> -6 - -> <REMARK> - VINA RESULT: -4.3 3.635 7.246 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.3 - -> <RMSD_LB> -3.635 - -> <RMSD_UB> -7.246 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 32.2710 -45.0390 75.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6250 -44.7830 74.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6180 -43.8300 74.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1180 -42.9200 75.9320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9940 -43.5790 73.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3760 -44.2970 72.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3680 -45.2500 72.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9790 -45.4870 73.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2320 -46.6990 73.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3770 -44.0770 76.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1580 -43.6600 77.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4170 -43.4000 75.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7310 -44.6940 76.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5120 -45.7370 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5650 -44.5610 75.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 - 36.3030 -43.3450 75.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6910 -42.5950 75.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 10 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 3 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 2 2 0 0 0 0 - 10 13 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 17 1 0 0 0 0 -M END -> <MODEL> -7 - -> <REMARK> - VINA RESULT: -4.1 3.016 3.870 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.1 - -> <RMSD_LB> -3.016 - -> <RMSD_UB> -3.870 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 31.1020 -44.8450 72.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1600 -44.7560 73.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2830 -43.9310 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0980 -43.0050 73.4920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3190 -43.8170 75.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2550 -44.5380 76.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1430 -45.3670 75.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0920 -45.4660 74.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2320 -46.5300 73.6540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1420 -45.8880 71.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2370 -45.6460 72.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4900 -46.7980 72.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9400 -45.9370 70.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6540 -44.9350 70.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.4930 -46.1700 69.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 - 27.9460 -47.2850 70.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6250 -47.9690 70.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 8 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 1 1 0 0 0 0 - 13 10 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 13 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 -M END -> <MODEL> -8 - -> <REMARK> - VINA RESULT: -4.0 5.260 7.358 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --4.0 - -> <RMSD_LB> -5.260 - -> <RMSD_UB> -7.358 - -$$$$ -= - OpenBabel09021916103D - - 17 17 0 0 1 0 0 0 0 0999 V2000 - 34.5130 -42.2860 79.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8220 -40.9820 79.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5300 -39.9010 80.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2420 -40.0700 80.3530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9200 -38.6890 80.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5660 -38.5460 80.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8260 -39.5890 79.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4550 -40.7940 79.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4800 -42.0860 78.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7760 -42.4750 77.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0570 -41.5630 77.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9240 -42.8340 77.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8910 -43.4140 77.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4060 -45.3030 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8430 -43.8980 76.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 - 36.5490 -43.0220 75.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9180 -42.5470 74.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 2 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 1 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 10 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 -M END -> <MODEL> -9 - -> <REMARK> - VINA RESULT: -3.9 3.392 6.457 - Name = - 6 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_3 - 2 A between atoms: C_3 and C_4 - 3 A between atoms: C_3 and O_12 - 4 A between atoms: C_4 and N_11 - 5 A between atoms: C_5 and C_6 - 6 A between atoms: C_5 and N_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 5 - -> <SCORE> --3.9 - -> <RMSD_LB> -3.392 - -> <RMSD_UB> -6.457 - -$$$$
--- a/test-data/ligand5_docked.sdf Wed Oct 02 12:49:30 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,585 +0,0 @@ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 35.0590 -45.0990 74.7630 C 0 0 2 0 0 0 0 0 0 0 0 0 - 34.0860 -44.5170 76.0710 S 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6340 -44.9860 75.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 - 32.9250 -45.7580 74.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2710 -45.6170 73.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4120 -44.4980 75.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0250 -44.7450 77.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5510 -45.2630 77.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8160 -44.1840 77.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4430 -43.5860 76.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4050 -43.7650 75.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7470 -45.5580 74.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7940 -44.2900 75.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2940 -43.5240 75.1590 S 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5060 -45.0170 74.8210 C 0 0 1 0 0 0 0 0 0 0 0 0 - 37.4200 -46.0180 74.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 1 0 0 0 - 1 15 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 6 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 6 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 16 1 1 0 0 0 - 15 14 1 0 0 0 0 - 16 12 1 0 0 0 0 -M END -> <MODEL> -1 - -> <REMARK> - VINA RESULT: -5.2 0.000 0.000 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --5.2 - -> <RMSD_LB> -0.000 - -> <RMSD_UB> -0.000 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 33.8500 -44.7820 74.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 - 35.4480 -44.9340 74.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1510 -44.3520 75.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 - 35.1930 -44.2700 76.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8900 -44.2950 76.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5630 -44.0470 75.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0840 -42.9300 75.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5490 -42.2030 74.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 - 39.4400 -42.9460 75.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 - 39.7680 -44.0930 75.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6290 -44.8130 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2980 -46.1930 72.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5800 -45.0930 72.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2460 -44.2290 74.2080 S 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6910 -45.1630 74.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 - 32.5530 -46.2320 73.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 1 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 6 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 11 2 0 0 0 0 - 7 9 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 16 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 6 0 0 0 - 15 14 1 0 0 0 0 - 15 1 1 0 0 0 0 -M END -> <MODEL> -2 - -> <REMARK> - VINA RESULT: -5.1 3.519 6.461 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --5.1 - -> <RMSD_LB> -3.519 - -> <RMSD_UB> -6.461 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 34.1550 -44.8900 74.8460 C 0 0 2 0 0 0 0 0 0 0 0 0 - 33.5430 -45.4590 73.3300 S 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9410 -44.9700 73.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 - 31.9460 -44.2020 74.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1450 -44.3600 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9080 -45.4430 72.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0840 -46.3940 71.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9280 -46.8760 71.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9420 -46.5960 71.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0450 -45.7520 71.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.6080 -45.0090 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7210 -45.7760 75.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7550 -44.7110 76.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3580 -43.7670 76.0780 S 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5680 -44.9910 75.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 - 36.4430 -45.9860 74.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 15 1 0 0 0 0 - 1 5 1 6 0 0 0 - 2 3 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 6 1 1 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 6 2 0 0 0 0 - 12 13 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 16 1 1 0 0 0 - 15 14 1 0 0 0 0 - 16 12 1 0 0 0 0 -M END -> <MODEL> -3 - -> <REMARK> - VINA RESULT: -5.1 2.865 3.157 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --5.1 - -> <RMSD_LB> -2.865 - -> <RMSD_UB> -3.157 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 35.4680 -44.2850 76.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 - 35.6340 -43.2340 77.3770 S 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9240 -43.0840 77.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 - 33.2810 -43.9920 76.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1450 -44.4850 75.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4770 -42.0640 78.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3130 -42.1050 79.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6670 -42.8470 79.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1550 -40.9870 79.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2330 -40.2370 79.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0780 -40.8670 78.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.2550 -46.2920 74.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.8910 -45.1210 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8500 -43.8130 74.6940 S 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6380 -44.8400 75.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 - 36.9580 -46.1570 75.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 1 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 6 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 11 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 16 1 0 0 0 0 - 13 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 1 0 0 0 - 15 1 1 0 0 0 0 -M END -> <MODEL> -4 - -> <REMARK> - VINA RESULT: -5.0 3.087 3.265 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --5.0 - -> <RMSD_LB> -3.087 - -> <RMSD_UB> -3.265 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 31.7610 -44.8070 73.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3320 -45.4930 73.6390 S 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9320 -44.7570 75.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 - 32.8920 -44.2050 75.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7360 -44.0450 75.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.3660 -44.8290 75.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1000 -43.9460 75.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7250 -43.1810 76.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.4210 -44.2560 75.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5090 -45.3430 75.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2530 -45.7270 74.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6050 -45.2080 71.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2670 -46.1350 71.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9240 -46.1090 71.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6810 -45.0800 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3960 -44.6130 72.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 6 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 11 6 2 0 0 0 0 - 12 16 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 1 2 0 0 0 0 -M END -> <MODEL> -5 - -> <REMARK> - VINA RESULT: -4.7 3.370 6.518 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --4.7 - -> <RMSD_LB> -3.370 - -> <RMSD_UB> -6.518 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 34.1060 -42.9810 77.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9300 -42.3760 78.9160 S 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5480 -41.4700 79.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 - 32.4470 -41.8160 78.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8300 -42.4820 77.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7740 -40.5310 80.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1230 -40.5450 81.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4460 -41.2130 81.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5260 -39.5160 82.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4350 -38.8480 81.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6140 -39.4420 80.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3590 -45.0820 75.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2820 -45.3050 74.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8670 -44.7480 75.4090 S 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7640 -43.9010 76.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0910 -44.2280 76.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 6 0 0 0 - 4 3 1 0 0 0 0 - 5 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 11 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 16 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 1 2 0 0 0 0 - 16 15 1 0 0 0 0 -M END -> <MODEL> -6 - -> <REMARK> - VINA RESULT: -4.6 4.927 5.506 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --4.6 - -> <RMSD_LB> -4.927 - -> <RMSD_UB> -5.506 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 33.0300 -44.2380 75.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 - 34.0800 -45.1160 74.6170 S 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4200 -44.8970 75.6780 C 0 0 2 0 0 0 0 0 0 0 0 0 - 34.9970 -44.3690 76.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7130 -43.8020 76.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7060 -45.2740 75.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5160 -44.4510 74.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3190 -43.5060 74.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6350 -45.1020 74.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5160 -46.3500 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3250 -46.5010 75.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.6560 -43.6590 74.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2430 -43.4950 75.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4370 -43.9650 76.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6270 -44.0600 75.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 - 31.0520 -43.9430 74.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 1 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 6 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 11 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 1 0 0 0 - 15 1 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 12 1 0 0 0 0 -M END -> <MODEL> -7 - -> <REMARK> - VINA RESULT: -4.6 3.212 6.623 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --4.6 - -> <RMSD_LB> -3.212 - -> <RMSD_UB> -6.623 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 38.5200 -43.3470 72.7430 C 0 0 2 0 0 0 0 0 0 0 0 0 - 40.0100 -42.5580 72.3490 S 0 0 0 0 0 0 0 0 0 0 0 0 - 39.5030 -42.3000 70.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.1600 -42.6100 70.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.6960 -43.4000 71.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 40.5350 -41.8360 69.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 41.8320 -42.2250 69.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 - 42.1950 -42.8820 70.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 - 42.5650 -41.5890 68.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 - 41.7130 -40.7870 68.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 40.4400 -40.9040 68.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0960 -45.1840 75.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3050 -44.1650 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.4170 -42.8720 75.2310 S 0 0 0 0 0 0 0 0 0 0 0 0 - 38.2710 -43.8340 74.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 - 38.6330 -45.0340 74.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 1 0 0 0 - 1 15 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 6 1 6 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 6 2 0 0 0 0 - 12 13 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 16 1 6 0 0 0 - 15 14 1 0 0 0 0 - 16 12 1 0 0 0 0 -M END -> <MODEL> -8 - -> <REMARK> - VINA RESULT: -4.6 6.586 8.750 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --4.6 - -> <RMSD_LB> -6.586 - -> <RMSD_UB> -8.750 - -$$$$ -= - OpenBabel09021916103D - - 16 18 0 0 1 0 0 0 0 0999 V2000 - 37.7170 -43.6430 74.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.8920 -43.5790 72.3070 S 0 0 0 0 0 0 0 0 0 0 0 0 - 39.4300 -42.8130 72.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 - 39.8650 -42.8270 73.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.8060 -43.0840 74.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.9700 -42.2960 71.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 41.2160 -42.5530 70.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 - 41.8690 -43.1380 71.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 - 41.4450 -41.8960 69.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 - 40.3280 -41.2160 69.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.3870 -41.4300 70.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5520 -45.3650 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6300 -44.6830 76.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1360 -43.9290 76.2750 S 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5430 -44.2440 74.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 - 35.6320 -45.0890 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 15 1 0 0 0 0 - 1 5 1 1 0 0 0 - 2 3 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 6 1 1 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 6 2 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 6 0 0 0 - 15 14 1 0 0 0 0 - 16 12 1 0 0 0 0 -M END -> <MODEL> -9 - -> <REMARK> - VINA RESULT: -4.6 5.569 8.005 - Name = - 2 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_5 and C_7 - 2 A between atoms: C_10 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 2 - -> <SCORE> --4.6 - -> <RMSD_LB> -5.569 - -> <RMSD_UB> -8.005 - -$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand_docked.sdf Tue Jul 28 08:13:41 2020 -0400 @@ -0,0 +1,639 @@ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9810 -45.3120 74.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.8000 -45.4860 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5650 -45.0460 73.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5600 -44.4150 75.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7310 -44.2300 75.8970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3080 -45.2470 73.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1600 -44.5040 73.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9830 -44.6880 72.7230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9280 -45.6270 71.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0510 -46.3710 71.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2300 -46.1900 72.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0990 -44.4850 76.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4420 -44.6700 76.3250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3130 -44.2430 75.3990 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3440 -42.7630 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7170 -42.4800 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9800 -41.9400 75.8900 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -6.3 0.000 0.000 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-6.3 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.8 3.237 7.165 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.237 + +> <RMSD_UB> +7.165 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.8 3.605 7.128 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.605 + +> <RMSD_UB> +7.128 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.7 4.132 5.378 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +4.132 + +> <RMSD_UB> +5.378 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -5.7 1.315 2.281 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +1.315 + +> <RMSD_UB> +2.281 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -5.5 1.448 2.150 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.5 + +> <RMSD_LB> +1.448 + +> <RMSD_UB> +2.150 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -5.2 5.042 7.639 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.2 + +> <RMSD_LB> +5.042 + +> <RMSD_UB> +7.639 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0 + 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -5.1 4.047 6.722 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.1 + +> <RMSD_LB> +4.047 + +> <RMSD_UB> +6.722 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -5.0 4.531 6.799 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.0 + +> <RMSD_LB> +4.531 + +> <RMSD_UB> +6.799 + +$$$$