Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand_params.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 | 90ea16534012 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand_params.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,639 @@ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9860 -41.9560 75.8910 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 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 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.9300 -45.2520 74.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6560 -45.0850 74.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1070 -45.0040 75.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5870 -45.3240 73.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 + 29.7340 -46.3080 71.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5400 -46.8260 70.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.8 3.273 7.169 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.273 + +> <RMSD_UB> +7.169 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7940 -41.9260 78.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9610 -46.0370 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4570 -44.9540 74.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7030 -38.3580 80.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.7 4.148 5.451 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +4.148 + +> <RMSD_UB> +5.451 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.6 2.189 3.077 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.6 + +> <RMSD_LB> +2.189 + +> <RMSD_UB> +3.077 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 7 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -5.6 1.615 2.210 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.6 + +> <RMSD_LB> +1.615 + +> <RMSD_UB> +2.210 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6870 -44.2500 74.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -5.2 5.053 7.668 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.2 + +> <RMSD_LB> +5.053 + +> <RMSD_UB> +7.668 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2040 -44.9360 72.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0820 -46.2960 75.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5130 -44.1540 75.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 0 0 0 0 0 0 + 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1450 -43.7250 72.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -5.0 3.732 7.265 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.0 + +> <RMSD_LB> +3.732 + +> <RMSD_UB> +7.265 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 + 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -5.0 4.650 6.732 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.0 + +> <RMSD_LB> +4.650 + +> <RMSD_UB> +6.732 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7610 -44.7240 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9370 -44.1560 73.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1250 -43.7120 75.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9690 -42.1260 75.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -4.9 1.456 2.281 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.9 + +> <RMSD_LB> +1.456 + +> <RMSD_UB> +2.281 + +$$$$