Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand4_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/ligand4_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,621 @@ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 33.6530 -43.4110 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5760 -44.3910 75.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3800 -45.0310 75.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9550 -44.6740 76.4480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2790 -45.9490 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3990 -46.2450 73.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6040 -45.6350 73.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6850 -44.7210 75.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2300 -43.9700 75.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3670 -43.9700 78.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0650 -44.6170 77.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6770 -44.4160 78.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1170 -42.9680 78.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2970 -40.4860 78.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3820 -41.6490 79.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.8390 -41.4730 80.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5070 -41.7050 81.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 2 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 10 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 1 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -4.7 0.000 0.000 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.7 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 33.7330 -43.3710 76.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6010 -44.3820 75.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6940 -44.7140 75.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2330 -43.9510 75.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6020 -45.6330 74.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3890 -46.2380 73.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2810 -45.9390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3930 -45.0150 75.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9660 -44.6710 76.4840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3590 -43.9470 78.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0640 -44.6080 77.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6220 -44.3800 78.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0770 -42.9630 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2850 -40.4890 78.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3570 -41.6340 79.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.8170 -41.4200 80.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -41.7450 80.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 2 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -4.7 0.050 2.418 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.7 + +> <RMSD_LB> +0.050 + +> <RMSD_UB> +2.418 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.3950 -40.3690 79.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0640 -39.8760 80.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3520 -39.7680 81.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6680 -40.2240 81.7290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9360 -39.3050 82.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2650 -38.9350 82.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0080 -39.0260 81.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4040 -39.4890 80.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3840 -39.5920 79.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4090 -41.8600 79.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4350 -42.1470 79.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8620 -42.2320 79.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1220 -42.4020 77.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9230 -44.0530 77.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5330 -42.8500 78.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.6810 -43.1590 79.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8080 -43.1800 80.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 1 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -4.4 3.645 6.846 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.4 + +> <RMSD_LB> +3.645 + +> <RMSD_UB> +6.846 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 35.7070 -44.9700 76.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2960 -44.4670 75.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7350 -43.6240 76.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6950 -43.1410 78.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4330 -43.1520 76.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6620 -43.5320 75.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1760 -44.3650 74.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4810 -44.8280 74.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0920 -45.8770 73.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7160 -44.0090 75.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6070 -43.1500 76.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5360 -43.8900 74.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1410 -44.4280 75.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0130 -44.3040 73.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7750 -44.8630 74.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8440 -46.2800 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7630 -46.5450 73.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 2 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -4.4 3.506 4.651 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.4 + +> <RMSD_LB> +3.506 + +> <RMSD_UB> +4.651 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 35.7040 -44.9490 76.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2860 -44.4540 76.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4820 -44.8210 74.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1350 -45.8800 73.7170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1750 -44.3720 74.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6510 -43.5300 75.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4110 -43.1410 76.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7170 -43.5990 76.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6400 -43.0840 78.3510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6890 -43.9940 75.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5620 -43.1120 76.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5050 -43.9290 74.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1240 -44.3710 75.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0270 -44.2860 73.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7740 -44.8260 74.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8450 -46.2440 74.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.5920 -46.5590 74.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.4 3.508 4.663 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.4 + +> <RMSD_LB> +3.508 + +> <RMSD_UB> +4.663 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.4750 -40.3340 79.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0920 -39.8320 80.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4410 -39.4960 80.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4170 -39.6490 79.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0420 -39.0420 81.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2830 -38.9230 82.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9430 -39.2450 82.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3610 -39.6990 81.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6620 -40.0910 81.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4180 -41.8260 79.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4280 -42.0710 79.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9120 -42.1940 79.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0220 -42.4330 77.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7160 -44.1620 77.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4290 -42.9390 78.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.6480 -43.2460 79.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2080 -42.5830 80.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 1 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.3 3.635 7.246 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.3 + +> <RMSD_LB> +3.635 + +> <RMSD_UB> +7.246 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.2710 -45.0390 75.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6250 -44.7830 74.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6180 -43.8300 74.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1180 -42.9200 75.9320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9940 -43.5790 73.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3760 -44.2970 72.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3680 -45.2500 72.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9790 -45.4870 73.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2320 -46.6990 73.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3770 -44.0770 76.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1580 -43.6600 77.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4170 -43.4000 75.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7310 -44.6940 76.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5120 -45.7370 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5650 -44.5610 75.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.3030 -43.3450 75.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6910 -42.5950 75.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 2 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -4.1 3.016 3.870 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.1 + +> <RMSD_LB> +3.016 + +> <RMSD_UB> +3.870 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 31.1020 -44.8450 72.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1600 -44.7560 73.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2830 -43.9310 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0980 -43.0050 73.4920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3190 -43.8170 75.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2550 -44.5380 76.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1430 -45.3670 75.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0920 -45.4660 74.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2320 -46.5300 73.6540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1420 -45.8880 71.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2370 -45.6460 72.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4900 -46.7980 72.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9400 -45.9370 70.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6540 -44.9350 70.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4930 -46.1700 69.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 + 27.9460 -47.2850 70.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6250 -47.9690 70.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -4.0 5.260 7.358 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.0 + +> <RMSD_LB> +5.260 + +> <RMSD_UB> +7.358 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 34.5130 -42.2860 79.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8220 -40.9820 79.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5300 -39.9010 80.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2420 -40.0700 80.3530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9200 -38.6890 80.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5660 -38.5460 80.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8260 -39.5890 79.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4550 -40.7940 79.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4800 -42.0860 78.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7760 -42.4750 77.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0570 -41.5630 77.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9240 -42.8340 77.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8910 -43.4140 77.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4060 -45.3030 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8430 -43.8980 76.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.5490 -43.0220 75.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9180 -42.5470 74.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 2 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 1 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -3.9 3.392 6.457 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-3.9 + +> <RMSD_LB> +3.392 + +> <RMSD_UB> +6.457 + +$$$$