Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand5_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 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand5_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,585 @@ += + 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 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 33.8500 -44.7820 74.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.4480 -44.9340 74.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1510 -44.3520 75.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.1930 -44.2700 76.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8900 -44.2950 76.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5630 -44.0470 75.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0840 -42.9300 75.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5490 -42.2030 74.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4400 -42.9460 75.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.7680 -44.0930 75.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6290 -44.8130 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2980 -46.1930 72.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5800 -45.0930 72.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2460 -44.2290 74.2080 S 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6910 -45.1630 74.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 + 32.5530 -46.2320 73.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 1 1 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.1 3.519 6.461 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-5.1 + +> <RMSD_LB> +3.519 + +> <RMSD_UB> +6.461 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 34.1550 -44.8900 74.8460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.5430 -45.4590 73.3300 S 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9410 -44.9700 73.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 31.9460 -44.2020 74.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1450 -44.3600 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9080 -45.4430 72.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0840 -46.3940 71.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9280 -46.8760 71.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9420 -46.5960 71.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0450 -45.7520 71.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6080 -45.0090 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7210 -45.7760 75.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7550 -44.7110 76.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3580 -43.7670 76.0780 S 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5680 -44.9910 75.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.4430 -45.9860 74.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 5 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.1 2.865 3.157 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-5.1 + +> <RMSD_LB> +2.865 + +> <RMSD_UB> +3.157 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 35.4680 -44.2850 76.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.6340 -43.2340 77.3770 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9240 -43.0840 77.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.2810 -43.9920 76.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1450 -44.4850 75.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4770 -42.0640 78.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3130 -42.1050 79.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6670 -42.8470 79.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1550 -40.9870 79.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2330 -40.2370 79.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0780 -40.8670 78.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2550 -46.2920 74.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8910 -45.1210 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8500 -43.8130 74.6940 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6380 -44.8400 75.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.9580 -46.1570 75.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 1 1 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.0 3.087 3.265 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-5.0 + +> <RMSD_LB> +3.087 + +> <RMSD_UB> +3.265 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 31.7610 -44.8070 73.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3320 -45.4930 73.6390 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9320 -44.7570 75.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.8920 -44.2050 75.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7360 -44.0450 75.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3660 -44.8290 75.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1000 -43.9460 75.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7250 -43.1810 76.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4210 -44.2560 75.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5090 -45.3430 75.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2530 -45.7270 74.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6050 -45.2080 71.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2670 -46.1350 71.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9240 -46.1090 71.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6810 -45.0800 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3960 -44.6130 72.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 1 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.7 3.370 6.518 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.7 + +> <RMSD_LB> +3.370 + +> <RMSD_UB> +6.518 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 34.1060 -42.9810 77.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9300 -42.3760 78.9160 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5480 -41.4700 79.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.4470 -41.8160 78.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8300 -42.4820 77.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7740 -40.5310 80.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1230 -40.5450 81.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4460 -41.2130 81.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5260 -39.5160 82.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4350 -38.8480 81.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6140 -39.4420 80.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3590 -45.0820 75.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2820 -45.3050 74.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8670 -44.7480 75.4090 S 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7640 -43.9010 76.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0910 -44.2280 76.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 1 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 1 2 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.6 4.927 5.506 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +4.927 + +> <RMSD_UB> +5.506 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 33.0300 -44.2380 75.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.0800 -45.1160 74.6170 S 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4200 -44.8970 75.6780 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.9970 -44.3690 76.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7130 -43.8020 76.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7060 -45.2740 75.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5160 -44.4510 74.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3190 -43.5060 74.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6350 -45.1020 74.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5160 -46.3500 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3250 -46.5010 75.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6560 -43.6590 74.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2430 -43.4950 75.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4370 -43.9650 76.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6270 -44.0600 75.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 31.0520 -43.9430 74.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 1 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -4.6 3.212 6.623 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +3.212 + +> <RMSD_UB> +6.623 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 38.5200 -43.3470 72.7430 C 0 0 2 0 0 0 0 0 0 0 0 0 + 40.0100 -42.5580 72.3490 S 0 0 0 0 0 0 0 0 0 0 0 0 + 39.5030 -42.3000 70.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.1600 -42.6100 70.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6960 -43.4000 71.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.5350 -41.8360 69.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.8320 -42.2250 69.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 42.1950 -42.8820 70.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 42.5650 -41.5890 68.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 41.7130 -40.7870 68.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.4400 -40.9040 68.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0960 -45.1840 75.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3050 -44.1650 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4170 -42.8720 75.2310 S 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2710 -43.8340 74.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 38.6330 -45.0340 74.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 15 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -4.6 6.586 8.750 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +6.586 + +> <RMSD_UB> +8.750 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 37.7170 -43.6430 74.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.8920 -43.5790 72.3070 S 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4300 -42.8130 72.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 + 39.8650 -42.8270 73.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8060 -43.0840 74.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.9700 -42.2960 71.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.2160 -42.5530 70.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 41.8690 -43.1380 71.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 41.4450 -41.8960 69.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 40.3280 -41.2160 69.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.3870 -41.4300 70.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5520 -45.3650 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6300 -44.6830 76.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1360 -43.9290 76.2750 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5430 -44.2440 74.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 35.6320 -45.0890 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 5 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -4.6 5.569 8.005 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +5.569 + +> <RMSD_UB> +8.005 + +$$$$