Mercurial > repos > bgruening > autodock_vina
view test-data/ligand1_docked.sdf @ 7:7b2f205b3f68 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:49:30 -0400 |
| parents | |
| children | 7a871df65202 |
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= OpenBabel09021916083D 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 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 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 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 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 7 4 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> VINA RESULT: -6.3 0.098 1.351 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -6.3 > <RMSD_LB> 0.098 > <RMSD_UB> 1.351 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 3 > <REMARK> VINA RESULT: -5.7 3.624 7.224 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.7 > <RMSD_LB> 3.624 > <RMSD_UB> 7.224 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 5 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 4 > <REMARK> VINA RESULT: -5.7 3.358 7.047 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.7 > <RMSD_LB> 3.358 > <RMSD_UB> 7.047 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 7 4 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 5 > <REMARK> VINA RESULT: -5.6 1.306 2.024 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.6 > <RMSD_LB> 1.306 > <RMSD_UB> 2.024 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 4 1 0 0 0 0 7 12 2 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 6 > <REMARK> VINA RESULT: -5.6 1.752 2.598 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.6 > <RMSD_LB> 1.752 > <RMSD_UB> 2.598 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 16 1 0 0 0 0 M END > <MODEL> 7 > <REMARK> VINA RESULT: -5.4 3.080 6.787 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.4 > <RMSD_LB> 3.080 > <RMSD_UB> 6.787 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 8 > <REMARK> VINA RESULT: -5.1 4.107 6.896 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.1 > <RMSD_LB> 4.107 > <RMSD_UB> 6.896 $$$$ = OpenBabel09021916083D 18 19 0 0 1 0 0 0 0 0999 V2000 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> VINA RESULT: -5.1 4.937 7.596 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.1 > <RMSD_LB> 4.937 > <RMSD_UB> 7.596 $$$$