Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand_docked_opt.sdf @ 9:90ea16534012 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
| author | bgruening |
|---|---|
| date | Tue, 21 Dec 2021 14:18:33 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand_docked_opt.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,1500 @@ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 29.7070 -45.4080 71.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7920 -46.2730 71.7870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8970 -46.1200 72.6100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9510 -45.1050 73.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8450 -44.2500 73.6770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7300 -44.3900 72.8650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.1380 -44.9330 74.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0100 -44.4490 75.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1240 -44.3000 76.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3810 -44.6360 76.1270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5320 -45.1170 74.8370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4210 -45.2670 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.6170 -45.5710 71.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3460 -44.6160 68.9450 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.8390 -45.8360 69.7070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.0990 -47.1240 69.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7480 -48.1880 69.3730 O 0 0 0 0 0 1 0 0 0 0 0 0 + 26.8920 -47.0200 69.0660 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 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 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> +1 + +> <REMARK> + VINA RESULT: -5.172 0.000 0.000 + INTER + INTRA: -7.229 + INTER: -6.351 + INTRA: -0.878 + UNBOUND: -0.847 + 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> +-5.172 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.4560 -44.6880 75.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5320 -45.2460 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3780 -45.4020 73.2620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1270 -45.0120 73.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0840 -44.4560 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2260 -44.2890 75.8090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8820 -45.1790 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7300 -44.4350 73.2230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5780 -44.5960 72.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5540 -45.4920 71.4100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.6840 -46.2400 71.1230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8360 -46.0820 71.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6100 -44.5410 76.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8880 -45.1540 75.9360 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.8230 -44.2400 75.3500 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.1060 -42.7530 75.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3280 -42.1070 76.2770 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.0930 -42.2820 74.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.033 4.325 7.701 + INTER + INTRA: -7.057 + INTER: -6.187 + INTRA: -0.870 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.033 + +> <RMSD_LB> +4.325 + +> <RMSD_UB> +7.701 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.4700 -44.7010 75.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2470 -44.2850 75.7950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0890 -44.4400 75.0490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1170 -45.0060 73.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3630 -45.4120 73.2670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5310 -45.2680 74.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8750 -45.1730 72.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7980 -46.1080 71.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.6320 -46.2580 71.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5200 -45.4890 71.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5740 -44.5560 72.4830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7380 -44.4040 73.2260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6130 -44.5380 76.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8900 -45.1570 75.9520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.8340 -44.2400 75.3560 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.1190 -42.7540 75.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3270 -42.1030 76.2650 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.1210 -42.2890 74.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.018 4.326 7.854 + INTER + INTRA: -7.038 + INTER: -6.159 + INTRA: -0.880 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.018 + +> <RMSD_LB> +4.326 + +> <RMSD_UB> +7.854 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.0480 -45.1380 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8570 -44.5750 75.6960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5780 -44.2420 76.1160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4630 -44.4560 75.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6880 -45.0210 74.0320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9590 -45.3640 73.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0850 -44.0970 75.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7180 -44.1400 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4320 -43.7980 77.4910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.4910 -43.3990 76.5630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.8320 -43.3490 75.2210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1170 -43.6910 74.8170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3250 -45.4610 74.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7390 -43.8990 72.9670 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3800 -44.5440 74.2970 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.5240 -45.3280 74.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9890 -44.9030 76.0100 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.9280 -46.3350 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -4.495 4.846 7.511 + INTER + INTRA: -6.394 + INTER: -5.488 + INTRA: -0.906 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.495 + +> <RMSD_LB> +4.846 + +> <RMSD_UB> +7.511 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.8690 -44.7830 74.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5940 -44.3560 75.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9780 -44.4450 75.8780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6710 -44.9600 74.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9130 -45.3820 73.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5290 -45.2990 73.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1600 -45.0590 74.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8140 -46.2640 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.2020 -46.3450 75.0230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9640 -45.2340 74.7210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.3370 -44.0290 74.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.9500 -43.9460 74.4640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4940 -44.6920 74.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9610 -43.1140 75.6490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8870 -43.4410 74.4880 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.1720 -43.5880 73.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4880 -44.6150 72.9650 O 0 0 0 0 0 1 0 0 0 0 0 0 + 29.3360 -42.6740 72.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.456 2.802 4.420 + INTER + INTRA: -6.346 + INTER: -5.471 + INTRA: -0.874 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.456 + +> <RMSD_LB> +2.802 + +> <RMSD_UB> +4.420 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 30.1590 -45.1730 72.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3110 -44.2370 73.8150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5220 -44.1350 74.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6070 -44.9580 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4220 -45.8900 73.1210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2200 -46.0040 72.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9120 -44.8540 74.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9860 -44.4110 76.1930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.2080 -44.3250 76.8500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3760 -44.6840 76.2070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3260 -45.1240 74.8940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1060 -45.2120 74.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9490 -45.2650 72.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0620 -43.8110 70.5050 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.9120 -45.0510 70.7340 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.3490 -46.3150 70.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3030 -47.3490 70.7850 O 0 0 0 0 0 1 0 0 0 0 0 0 + 27.9880 -46.2290 68.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.431 1.027 1.596 + INTER + INTRA: -6.314 + INTER: -5.451 + INTRA: -0.863 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.431 + +> <RMSD_LB> +1.027 + +> <RMSD_UB> +1.596 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.6480 -44.6160 75.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3170 -44.2060 75.6710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5960 -44.3490 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1780 -44.8980 73.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5190 -45.2990 73.4280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2550 -45.1670 74.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.4070 -45.0540 72.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4920 -44.1080 71.0500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7730 -44.2680 69.8710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9660 -45.3730 69.6870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.8660 -46.3220 70.6920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.5830 -46.1640 71.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3530 -44.4640 76.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4970 -43.4750 76.8640 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.0210 -43.2310 77.1390 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.7180 -42.8180 78.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5670 -42.4160 78.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6550 -42.8950 79.3940 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -4.316 4.223 7.874 + INTER + INTRA: -6.172 + INTER: -5.375 + INTRA: -0.797 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.316 + +> <RMSD_LB> +4.223 + +> <RMSD_UB> +7.874 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.8680 -41.9590 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8200 -42.8590 78.5640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5510 -43.6120 77.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3340 -43.4920 76.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3960 -42.5790 77.2530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6490 -41.8160 78.3830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0380 -44.3000 75.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0330 -45.0440 74.8870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7420 -45.7980 73.7550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4580 -45.8340 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.4570 -45.1040 73.8690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7450 -44.3490 74.9990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1480 -41.2200 80.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0900 -39.8990 80.4150 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.6230 -39.8870 80.0130 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.7510 -38.9830 80.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1550 -38.7150 82.0280 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.6800 -38.5860 80.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -4.269 6.047 9.402 + INTER + INTRA: -6.115 + INTER: -5.252 + INTRA: -0.863 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.269 + +> <RMSD_LB> +6.047 + +> <RMSD_UB> +9.402 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.8630 -44.2790 75.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8100 -43.9320 76.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1500 -44.2170 76.3810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5790 -44.8520 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6030 -45.1890 74.2600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2590 -44.9100 74.4580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0190 -45.1620 74.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5500 -46.4260 75.2450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.8920 -46.7040 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.7280 -45.7340 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.2240 -44.4750 74.2150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8830 -44.1950 74.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.5360 -43.9930 75.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0950 -43.9060 77.7340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.1950 -43.1750 76.9800 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.7750 -41.8110 76.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4860 -40.8290 76.7320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 28.7350 -41.7700 75.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -4.086 4.322 5.863 + INTER + INTRA: -5.889 + INTER: -5.041 + INTRA: -0.848 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.086 + +> <RMSD_LB> +4.322 + +> <RMSD_UB> +5.863 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.4850 -43.9120 76.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6760 -42.8460 76.6220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1350 -41.9410 77.5670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4030 -42.0740 78.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1920 -43.1570 77.7360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7520 -44.0700 76.7900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9020 -41.1040 79.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0380 -40.5050 80.0890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5170 -39.6080 81.0370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8620 -39.2960 81.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7340 -39.8770 80.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.2590 -40.7740 79.2360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0150 -44.8050 75.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0070 -44.9090 73.1620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.2780 -44.5550 73.9190 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.4900 -45.3920 73.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5210 -44.7870 73.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3590 -46.6310 73.5620 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +10 + +> <REMARK> + VINA RESULT: -3.864 4.198 6.358 + INTER + INTRA: -5.614 + INTER: -4.819 + INTRA: -0.795 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.864 + +> <RMSD_LB> +4.198 + +> <RMSD_UB> +6.358 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.3580 -45.5460 72.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5990 -44.6090 73.5480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.1250 -44.0020 74.6780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4100 -44.3120 75.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1470 -45.2590 74.4160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6400 -45.8740 73.2820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9800 -43.6630 76.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2490 -44.0020 76.8390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7710 -43.3860 77.9710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0470 -42.4170 78.6380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7880 -42.0670 78.1780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2640 -42.6810 77.0480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8220 -46.1430 71.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9500 -46.5230 70.3400 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8050 -45.4560 71.0070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 30.4930 -44.5120 70.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1240 -43.3210 70.0120 O 0 0 0 0 0 1 0 0 0 0 0 0 + 31.3700 -45.0040 69.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +11 + +> <REMARK> + VINA RESULT: -3.815 1.952 3.250 + INTER + INTRA: -5.554 + INTER: -4.745 + INTRA: -0.809 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.815 + +> <RMSD_LB> +1.952 + +> <RMSD_UB> +3.250 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.2840 -43.5360 76.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0400 -44.3640 75.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4980 -44.8300 74.6730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.1970 -44.4880 74.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4620 -43.6560 75.1380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9880 -43.1780 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.6080 -44.9880 73.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3020 -45.8780 72.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7400 -46.3400 70.9950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4750 -45.9350 70.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7700 -45.0540 71.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.3300 -44.5900 72.6030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8350 -43.0830 77.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9400 -42.7480 78.8830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.9850 -42.2480 77.8110 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.5220 -40.8080 78.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5920 -40.3360 79.1680 O 0 0 0 0 0 1 0 0 0 0 0 0 + 33.0870 -40.2070 77.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +12 + +> <REMARK> + VINA RESULT: -3.786 4.408 7.831 + INTER + INTRA: -5.519 + INTER: -4.598 + INTRA: -0.920 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.786 + +> <RMSD_LB> +4.408 + +> <RMSD_UB> +7.831 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.8940 -44.8410 76.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5270 -44.5730 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8280 -44.6470 74.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4700 -44.9850 73.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8460 -45.2470 73.6700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5600 -45.1810 74.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7240 -45.0640 72.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9370 -46.1750 72.0030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2430 -46.2340 70.8000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3100 -45.1880 69.9000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0840 -44.0780 70.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7800 -44.0170 71.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5760 -44.7610 77.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0710 -42.4690 77.4870 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.1660 -43.5200 77.5950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 36.3510 -43.2770 76.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2620 -44.1290 76.6530 O 0 0 0 0 0 1 0 0 0 0 0 0 + 36.3350 -42.2280 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +13 + +> <REMARK> + VINA RESULT: -3.588 4.370 7.590 + INTER + INTRA: -5.274 + INTER: -5.523 + INTRA: 0.249 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.588 + +> <RMSD_LB> +4.370 + +> <RMSD_UB> +7.590 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 29.9080 -42.1610 78.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1380 -41.6260 78.0570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9310 -42.3010 77.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5240 -43.5210 76.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2820 -44.0330 76.9880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4750 -43.3710 77.9000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3730 -44.2530 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8320 -44.7980 74.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6360 -45.4730 73.5200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9910 -45.6110 73.7480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5470 -45.0800 74.9000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7470 -44.4050 75.8130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.1330 -41.4800 79.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1370 -41.6270 80.6020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.5300 -42.2080 80.4130 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.4310 -42.0680 81.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4890 -43.0320 82.4260 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.0360 -40.9880 81.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +14 + +> <REMARK> + VINA RESULT: -3.353 5.794 8.077 + INTER + INTRA: -4.984 + INTER: -4.037 + INTRA: -0.947 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.353 + +> <RMSD_LB> +5.794 + +> <RMSD_UB> +8.077 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 30.7120 -44.2990 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1780 -43.3250 75.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9480 -42.8090 76.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2610 -43.2480 76.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7680 -44.2290 75.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0140 -44.7550 74.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0930 -42.6980 77.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4090 -43.1240 77.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1770 -42.5990 78.8100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6550 -41.6360 79.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3530 -41.1990 79.4640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5840 -41.7220 78.4320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9340 -44.8040 73.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5390 -43.6470 71.3290 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.4040 -44.6970 72.0100 C 0 0 2 0 0 3 0 0 0 0 0 0 + 30.3140 -46.0810 71.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4650 -46.8730 71.8300 O 0 0 0 0 0 1 0 0 0 0 0 0 + 31.1120 -46.3320 70.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +15 + +> <REMARK> + VINA RESULT: -3.233 2.370 3.908 + INTER + INTRA: -4.836 + INTER: -3.928 + INTRA: -0.908 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.233 + +> <RMSD_LB> +2.370 + +> <RMSD_UB> +3.908 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 29.8580 -45.1260 72.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0270 -44.1700 73.4650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2220 -44.1080 74.1660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2720 -44.9940 73.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0710 -45.9450 72.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8850 -46.0200 72.1700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5600 -44.9340 74.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7670 -45.3310 74.0610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9600 -45.2650 74.7710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9780 -44.7950 76.0690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7940 -44.3970 76.6680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5990 -44.4630 75.9610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.6640 -45.1770 71.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6520 -45.1660 69.6350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.5770 -44.5400 70.5100 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.7540 -43.0410 70.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8130 -42.5170 70.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8280 -42.4430 71.3140 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +16 + +> <REMARK> + VINA RESULT: -3.186 1.545 2.738 + INTER + INTRA: -4.778 + INTER: -5.024 + INTRA: 0.245 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.186 + +> <RMSD_LB> +1.545 + +> <RMSD_UB> +2.738 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.2210 -44.7730 75.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0830 -43.9740 75.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9970 -42.8020 76.2180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0340 -42.3980 77.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1650 -43.2240 77.1480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2700 -44.3980 76.4180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9470 -41.1390 77.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0770 -40.1050 77.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0010 -38.9390 78.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7810 -38.7840 79.3870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6500 -39.7950 79.7630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7280 -40.9610 79.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2910 -45.9360 74.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4070 -45.3870 73.9560 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.0260 -45.9320 73.6280 C 0 0 2 0 0 3 0 0 0 0 0 0 + 32.2490 -45.0880 72.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1410 -45.5140 72.2400 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7870 -44.0320 72.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +17 + +> <REMARK> + VINA RESULT: -2.898 3.786 5.853 + INTER + INTRA: -4.422 + INTER: -4.663 + INTRA: 0.241 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-2.898 + +> <RMSD_LB> +3.786 + +> <RMSD_UB> +5.853 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 30.1940 -42.3500 76.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2910 -43.1020 76.1580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2020 -43.8710 75.0070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0250 -43.9140 74.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9380 -43.1480 74.6980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0100 -42.3710 75.8430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9220 -44.7410 73.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7050 -44.9050 72.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.6240 -45.6730 71.1860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7500 -46.2840 70.6710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9660 -46.1350 71.3190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0490 -45.3690 72.4740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2970 -41.5930 77.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7230 -42.6240 79.7680 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.8770 -42.1810 78.8820 C 0 0 2 0 0 3 0 0 0 0 0 0 + 31.7860 -41.1380 79.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2910 -40.3940 80.3940 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.9640 -41.0890 79.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +18 + +> <REMARK> + VINA RESULT: -2.844 4.743 7.872 + INTER + INTRA: -4.357 + INTER: -3.419 + INTRA: -0.938 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-2.844 + +> <RMSD_LB> +4.743 + +> <RMSD_UB> +7.872 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.9390 -43.3730 76.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0640 -42.2360 76.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.1350 -41.9880 77.9200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0610 -42.8580 78.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9610 -43.9920 77.3290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8830 -44.2590 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0560 -42.5950 79.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3370 -43.6350 79.8180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.4080 -43.3760 80.8200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.1840 -42.0840 81.2510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.8850 -41.0390 80.6720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.8130 -41.2940 79.6700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8680 -43.6060 75.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9730 -44.5730 75.5920 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.5550 -44.8520 75.1200 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.4720 -45.4080 73.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6380 -44.6110 72.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2270 -46.6240 73.5840 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> <MODEL> +19 + +> <REMARK> + VINA RESULT: -2.765 5.042 7.259 + INTER + INTRA: -4.259 + INTER: -3.348 + INTRA: -0.911 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-2.765 + +> <RMSD_LB> +5.042 + +> <RMSD_UB> +7.259 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0630 -41.9770 69.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9830 -40.6090 69.4860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7420 -40.0050 69.3490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5560 -40.7420 69.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6710 -42.1170 69.7130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9020 -42.7380 69.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2190 -40.0980 69.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7620 -39.1430 70.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5160 -38.5460 70.0720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.7060 -38.8800 69.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.1380 -39.8240 68.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.3830 -40.4220 68.2380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3020 -42.5650 69.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3140 -42.2930 68.6650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4610 -41.7420 69.7970 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.1430 -41.7800 71.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3290 -40.6950 71.7470 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.4840 -42.8990 71.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +20 + +> <REMARK> + VINA RESULT: -1.861 6.211 8.817 + INTER + INTRA: -3.144 + INTER: -2.296 + INTRA: -0.847 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-1.861 + +> <RMSD_LB> +6.211 + +> <RMSD_UB> +8.817 + +$$$$