Mercurial > repos > bgruening > autodock_vina
view test-data/ligand_docked.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 | 7a871df65202 |
| children |
line wrap: on
line source
= OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 35.0120 -44.7440 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7970 -44.3470 75.9050 C 0 0 0 0 0 3 0 0 0 0 0 0 32.6220 -44.5210 75.1900 C 0 0 0 0 0 3 0 0 0 0 0 0 32.6250 -45.0880 73.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8630 -45.4760 73.3770 C 0 0 0 0 0 3 0 0 0 0 0 0 35.0480 -45.3130 74.0770 C 0 0 0 0 0 3 0 0 0 0 0 0 31.3640 -45.2760 73.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2810 -46.1960 72.0840 C 0 0 0 0 0 3 0 0 0 0 0 0 30.0980 -46.3650 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 28.9750 -45.6320 71.7000 C 0 0 0 0 0 3 0 0 0 0 0 0 29.0340 -44.7150 72.7360 C 0 0 0 0 0 3 0 0 0 0 0 0 30.2150 -44.5430 73.4480 C 0 0 0 0 0 3 0 0 0 0 0 0 36.1720 -44.5630 76.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5190 -44.7040 76.2810 C 0 0 0 0 0 1 0 0 0 0 0 0 37.3780 -44.2860 75.3660 C 0 0 2 0 0 3 0 0 0 0 0 0 37.3780 -42.8020 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0020 -41.9980 75.8910 O 0 0 0 0 0 1 0 0 0 0 0 0 37.7400 -42.4950 73.8620 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 13 1 0 0 0 0 15 14 1 1 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> 1 > <REMARK> VINA RESULT: -6.339 0.000 0.000 INTER + INTRA: -8.420 INTER: -7.797 INTRA: -0.623 UNBOUND: -0.599 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> -6.339 > <RMSD_LB> 0.000 > <RMSD_UB> 0.000 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 32.0130 -45.3210 74.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9290 -46.0550 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 34.2840 -45.9580 73.6510 C 0 0 0 0 0 3 0 0 0 0 0 0 34.7600 -45.1300 74.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8140 -44.4030 75.4120 C 0 0 0 0 0 3 0 0 0 0 0 0 32.4550 -44.4900 75.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 36.2170 -45.0200 74.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0860 -46.1000 74.7920 C 0 0 0 0 0 3 0 0 0 0 0 0 38.4430 -45.9820 75.0720 C 0 0 0 0 0 3 0 0 0 0 0 0 38.9620 -44.7880 75.5320 C 0 0 0 0 0 3 0 0 0 0 0 0 38.1190 -43.7050 75.7240 C 0 0 0 0 0 3 0 0 0 0 0 0 36.7630 -43.8200 75.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 30.6700 -45.4250 73.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0800 -44.0510 72.7610 C 0 0 0 0 0 1 0 0 0 0 0 0 30.2160 -45.0380 72.5440 C 0 0 2 0 0 3 0 0 0 0 0 0 29.8020 -46.3050 71.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6050 -46.7790 70.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6760 -46.7710 72.0620 O 0 0 0 0 0 1 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 5 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> VINA RESULT: -5.833 3.253 7.161 INTER + INTRA: -7.796 INTER: -7.263 INTRA: -0.534 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.833 > <RMSD_LB> 3.253 > <RMSD_UB> 7.161 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 31.4720 -45.0480 73.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 -45.6890 72.9100 C 0 0 0 0 0 3 0 0 0 0 0 0 33.7640 -45.7080 73.3520 C 0 0 0 0 0 3 0 0 0 0 0 0 34.1370 -45.0910 74.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1320 -44.4530 75.2930 C 0 0 0 0 0 3 0 0 0 0 0 0 31.8120 -44.4260 74.8690 C 0 0 0 0 0 3 0 0 0 0 0 0 35.5500 -45.1060 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0870 -44.0380 75.7590 C 0 0 0 0 0 3 0 0 0 0 0 0 37.4030 -44.0680 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 38.2060 -45.1610 75.9460 C 0 0 0 0 0 3 0 0 0 0 0 0 37.6950 -46.2290 75.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 36.3800 -46.2020 74.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 30.1710 -45.0350 73.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5090 -43.2950 71.7650 C 0 0 0 0 0 1 0 0 0 0 0 0 29.9270 -44.7550 71.8430 C 0 0 2 0 0 3 0 0 0 0 0 0 28.8610 -45.7310 71.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7970 -46.8450 71.9110 O 0 0 0 0 0 1 0 0 0 0 0 0 28.1360 -45.3510 70.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 3 > <REMARK> VINA RESULT: -5.755 3.635 7.293 INTER + INTRA: -7.700 INTER: -7.033 INTRA: -0.667 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.755 > <RMSD_LB> 3.635 > <RMSD_UB> 7.293 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 29.8880 -45.4230 72.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 -46.2270 71.8500 C 0 0 0 0 0 3 0 0 0 0 0 0 32.1430 -46.1140 72.6110 C 0 0 0 0 0 3 0 0 0 0 0 0 32.2310 -45.2010 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1060 -44.4060 73.9330 C 0 0 0 0 0 3 0 0 0 0 0 0 29.9430 -44.5070 73.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 33.4690 -45.0730 74.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7200 -45.4540 73.9940 C 0 0 0 0 0 3 0 0 0 0 0 0 35.8670 -45.3240 74.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 35.7950 -44.8060 76.0460 C 0 0 0 0 0 3 0 0 0 0 0 0 34.5670 -44.4230 76.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 33.4180 -44.5520 75.7890 C 0 0 0 0 0 3 0 0 0 0 0 0 28.7500 -45.5440 71.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 -44.2620 69.4530 C 0 0 0 0 0 1 0 0 0 0 0 0 28.8770 -45.5520 69.9530 C 0 0 2 0 0 3 0 0 0 0 0 0 28.1970 -46.8160 69.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8390 -47.8830 69.4870 O 0 0 0 0 0 1 0 0 0 0 0 0 27.0450 -46.6900 68.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 5 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 4 > <REMARK> VINA RESULT: -5.684 4.412 7.709 INTER + INTRA: -7.612 INTER: -6.951 INTRA: -0.661 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.684 > <RMSD_LB> 4.412 > <RMSD_UB> 7.709 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 35.3500 -45.2210 74.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3590 -45.4960 73.6940 C 0 0 0 0 0 3 0 0 0 0 0 0 33.0400 -45.1610 73.9650 C 0 0 0 0 0 3 0 0 0 0 0 0 32.6770 -44.5500 75.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6970 -44.2890 76.0980 C 0 0 0 0 0 3 0 0 0 0 0 0 35.0210 -44.6130 75.8440 C 0 0 0 0 0 3 0 0 0 0 0 0 31.2600 -44.1890 75.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 -44.1720 76.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 29.4490 -43.8280 77.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 28.5950 -43.4870 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 29.0590 -43.4980 74.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 30.3780 -43.8420 74.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 36.6550 -45.5620 74.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7220 -43.9640 72.9810 C 0 0 0 0 0 1 0 0 0 0 0 0 37.6500 -44.5450 74.3850 C 0 0 2 0 0 3 0 0 0 0 0 0 38.9520 -45.1860 74.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1810 -46.3600 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6930 -44.4940 75.5810 O 0 0 0 0 0 1 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 12 7 2 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 5 > <REMARK> VINA RESULT: -5.628 2.153 3.232 INTER + INTRA: -7.543 INTER: -6.906 INTRA: -0.637 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.628 > <RMSD_LB> 2.153 > <RMSD_UB> 3.232 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 31.8300 -44.9110 74.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 -45.6370 73.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 33.8890 -45.7830 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 34.6180 -45.2100 74.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9030 -44.4850 75.3880 C 0 0 0 0 0 3 0 0 0 0 0 0 32.5270 -44.3320 75.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 36.0990 -45.3610 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6820 -46.4760 75.1330 C 0 0 0 0 0 3 0 0 0 0 0 0 38.0640 -46.6080 75.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 38.8900 -45.6400 74.6750 C 0 0 0 0 0 3 0 0 0 0 0 0 38.3350 -44.5270 74.0650 C 0 0 0 0 0 3 0 0 0 0 0 0 36.9540 -44.3930 73.9860 C 0 0 0 0 0 3 0 0 0 0 0 0 30.4630 -44.7730 74.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6050 -43.3530 74.4840 C 0 0 0 0 0 1 0 0 0 0 0 0 29.9300 -43.5180 73.7570 C 0 0 2 0 0 3 0 0 0 0 0 0 29.8030 -43.5410 72.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9170 -44.2640 71.7400 O 0 0 0 0 0 1 0 0 0 0 0 0 30.6100 -42.8440 71.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 12 7 2 0 0 0 0 13 1 1 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 6 > <REMARK> VINA RESULT: -5.566 3.268 6.816 INTER + INTRA: -7.467 INTER: -6.864 INTRA: -0.603 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.566 > <RMSD_LB> 3.268 > <RMSD_UB> 6.816 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 36.0730 -42.0880 76.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2330 -40.7130 77.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 35.6920 -40.0890 78.1560 C 0 0 0 0 0 3 0 0 0 0 0 0 34.9800 -40.8120 79.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8350 -42.1930 78.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 35.3720 -42.8340 77.8150 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3940 -40.1470 80.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0390 -40.2790 80.6420 C 0 0 0 0 0 3 0 0 0 0 0 0 32.5070 -39.6580 81.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 33.3120 -38.9030 82.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 34.6570 -38.7590 82.2980 C 0 0 0 0 0 3 0 0 0 0 0 0 35.1910 -39.3780 81.1750 C 0 0 0 0 0 3 0 0 0 0 0 0 36.6130 -42.6930 75.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7030 -43.7850 75.6280 C 0 0 0 0 0 1 0 0 0 0 0 0 37.2190 -43.9730 75.9010 C 0 0 2 0 0 3 0 0 0 0 0 0 36.5250 -44.9230 74.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6700 -46.1480 75.1130 O 0 0 0 0 0 1 0 0 0 0 0 0 35.8730 -44.4050 74.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 16 17 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 7 > <REMARK> VINA RESULT: -5.054 4.898 7.558 INTER + INTRA: -6.834 INTER: -6.216 INTRA: -0.618 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.054 > <RMSD_LB> 4.898 > <RMSD_UB> 7.558 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 35.0670 -40.4790 79.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8110 -40.2590 77.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 36.1340 -41.3250 77.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 35.7280 -42.6310 77.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9820 -42.8200 78.5070 C 0 0 0 0 0 3 0 0 0 0 0 0 34.6480 -41.7650 79.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 36.0730 -43.7830 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3650 -44.3200 76.4220 C 0 0 0 0 0 3 0 0 0 0 0 0 37.6720 -45.3970 75.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 36.7010 -45.9660 74.7980 C 0 0 0 0 0 3 0 0 0 0 0 0 35.4150 -45.4490 74.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 35.1060 -44.3720 75.6330 C 0 0 0 0 0 3 0 0 0 0 0 0 34.7570 -39.4100 79.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 -38.4940 80.0970 C 0 0 0 0 0 1 0 0 0 0 0 0 33.6020 -39.4920 80.6530 C 0 0 2 0 0 3 0 0 0 0 0 0 34.0380 -39.1980 82.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1750 -38.7150 82.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 -39.4780 82.9910 O 0 0 0 0 0 1 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 13 15 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> VINA RESULT: -5.021 4.808 7.215 INTER + INTRA: -6.794 INTER: -6.177 INTRA: -0.616 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.021 > <RMSD_LB> 4.808 > <RMSD_UB> 7.215 $$$$ = OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 35.9180 -43.7410 76.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4970 -42.4730 76.7170 C 0 0 0 0 0 3 0 0 0 0 0 0 35.9420 -41.4470 77.4660 C 0 0 0 0 0 3 0 0 0 0 0 0 34.8020 -41.6540 78.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2420 -42.9390 78.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 34.7850 -43.9780 77.5140 C 0 0 0 0 0 3 0 0 0 0 0 0 34.1990 -40.5530 79.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 -40.0720 78.7940 C 0 0 0 0 0 3 0 0 0 0 0 0 32.3600 -39.0500 79.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 33.0710 -38.4950 80.6040 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3470 -38.9560 80.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 34.9020 -39.9770 80.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 36.4790 -44.7490 75.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2510 -45.5320 74.1300 C 0 0 0 0 0 1 0 0 0 0 0 0 36.4170 -44.6610 74.5700 C 0 0 2 0 0 3 0 0 0 0 0 0 37.7680 -45.1100 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2270 -46.1950 74.4260 O 0 0 0 0 0 1 0 0 0 0 0 0 38.3290 -44.3480 73.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 5 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> VINA RESULT: -4.647 4.120 6.702 INTER + INTRA: -6.333 INTER: -5.734 INTRA: -0.599 UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.647 > <RMSD_LB> 4.120 > <RMSD_UB> 6.702 $$$$