Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand_docked.sdf @ 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 | |
| children | 90ea16534012 |
line wrap: on
line diff
--- /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 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.8 3.237 7.165 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.237 + +> <RMSD_UB> +7.165 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.8 3.605 7.128 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.605 + +> <RMSD_UB> +7.128 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.7 4.132 5.378 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +4.132 + +> <RMSD_UB> +5.378 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -5.7 1.315 2.281 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +1.315 + +> <RMSD_UB> +2.281 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -5.5 1.448 2.150 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.5 + +> <RMSD_LB> +1.448 + +> <RMSD_UB> +2.150 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -5.2 5.042 7.639 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.2 + +> <RMSD_LB> +5.042 + +> <RMSD_UB> +7.639 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0 + 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -5.1 4.047 6.722 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.1 + +> <RMSD_LB> +4.047 + +> <RMSD_UB> +6.722 + +$$$$ += + OpenBabel07272015383D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -5.0 4.531 6.799 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.0 + +> <RMSD_LB> +4.531 + +> <RMSD_UB> +6.799 + +$$$$