Mercurial > repos > bgruening > autodock_vina
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"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 |
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= OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 30.6810 -43.7000 75.9980 C 0 0 0 0 0 1 0 0 0 0 0 0 35.0390 -42.7570 78.3220 C 0 0 0 0 0 1 0 0 0 0 0 0 32.1820 -43.8610 76.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 -43.2870 77.0890 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3040 -43.4090 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9560 -44.1440 76.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2460 -44.7330 75.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 -44.5710 75.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 34.9240 -45.5140 74.0210 C 0 0 0 0 0 1 0 0 0 0 0 0 37.2610 -43.5180 75.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3800 -44.2920 76.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0130 -42.4230 75.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7440 -45.0200 76.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 38.6420 -44.0900 75.3840 C 0 0 0 0 0 2 0 0 0 0 0 0 38.5370 -46.2430 74.4440 C 0 0 0 0 0 1 0 0 0 0 0 0 38.7820 -44.8570 74.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 11 1 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 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 10 1 0 0 0 0 16 15 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 1 > <REMARK> VINA RESULT: -4.845 0.000 0.000 INTER + INTRA: -6.001 INTER: -5.795 INTRA: -0.206 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.845 > <RMSD_LB> 0.000 > <RMSD_UB> 0.000 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 30.7120 -43.8480 76.1330 C 0 0 0 0 0 1 0 0 0 0 0 0 34.9570 -45.5640 74.0540 C 0 0 0 0 0 1 0 0 0 0 0 0 32.2200 -43.9560 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 -44.6580 75.1680 C 0 0 0 0 0 3 0 0 0 0 0 0 34.2860 -44.7840 75.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0010 -44.1690 76.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3490 -43.4560 77.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 -43.3700 77.1690 C 0 0 0 0 0 3 0 0 0 0 0 0 35.0930 -42.7990 78.3490 C 0 0 0 0 0 1 0 0 0 0 0 0 37.2860 -43.5010 75.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4290 -44.2750 76.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0040 -42.4320 75.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8150 -44.9700 76.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 38.6820 -44.0380 75.3960 C 0 0 0 0 0 2 0 0 0 0 0 0 38.5900 -46.2000 74.4740 C 0 0 0 0 0 1 0 0 0 0 0 0 38.8490 -44.8180 74.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 10 1 0 0 0 0 16 15 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 2 > <REMARK> VINA RESULT: -4.828 0.097 2.247 INTER + INTRA: -5.981 INTER: -5.781 INTRA: -0.201 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.828 > <RMSD_LB> 0.097 > <RMSD_UB> 2.247 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 38.0370 -46.2300 74.8090 C 0 0 0 0 0 1 0 0 0 0 0 0 33.2950 -45.5370 73.2860 C 0 0 0 0 0 1 0 0 0 0 0 0 36.6620 -45.6550 75.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6370 -45.8290 74.1380 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3610 -45.3070 74.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1270 -44.5790 75.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1400 -44.3770 76.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3950 -44.9230 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 34.9170 -43.5910 77.7240 C 0 0 0 0 0 1 0 0 0 0 0 0 31.7520 -44.7030 76.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 -44.0160 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 -45.8210 76.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 -43.0490 75.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 -44.0310 75.9480 C 0 0 0 0 0 2 0 0 0 0 0 0 29.8220 -44.0180 73.6750 C 0 0 0 0 0 1 0 0 0 0 0 0 30.3740 -43.2790 74.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 10 12 2 0 0 0 0 11 10 1 0 0 0 0 13 11 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 3 > <REMARK> VINA RESULT: -4.775 2.932 5.781 INTER + INTRA: -5.919 INTER: -5.651 INTRA: -0.268 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.775 > <RMSD_LB> 2.932 > <RMSD_UB> 5.781 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 38.0090 -46.2360 74.8200 C 0 0 0 0 0 1 0 0 0 0 0 0 34.9070 -43.5950 77.7690 C 0 0 0 0 0 1 0 0 0 0 0 0 36.6430 -45.6380 75.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3740 -44.9210 76.2240 C 0 0 0 0 0 3 0 0 0 0 0 0 35.1250 -44.3620 76.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1160 -44.5460 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3480 -45.2690 74.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6180 -45.8050 74.1470 C 0 0 0 0 0 3 0 0 0 0 0 0 33.2800 -45.4890 73.3100 C 0 0 0 0 0 1 0 0 0 0 0 0 31.7370 -44.6920 76.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8130 -43.9960 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 -45.8050 76.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 -43.0310 75.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 -44.0380 75.9270 C 0 0 0 0 0 2 0 0 0 0 0 0 29.8110 -44.0700 73.6510 C 0 0 0 0 0 1 0 0 0 0 0 0 30.3510 -43.3070 74.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 12 2 0 0 0 0 11 10 1 0 0 0 0 13 11 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 4 > <REMARK> VINA RESULT: -4.759 2.937 5.352 INTER + INTRA: -5.900 INTER: -5.644 INTRA: -0.255 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.759 > <RMSD_LB> 2.937 > <RMSD_UB> 5.352 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 31.6230 -46.0390 72.0450 C 0 0 0 0 0 1 0 0 0 0 0 0 35.6940 -44.9840 74.8020 C 0 0 0 0 0 1 0 0 0 0 0 0 32.2260 -45.6150 73.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6000 -45.4850 73.5120 C 0 0 0 0 0 3 0 0 0 0 0 0 34.1910 -45.1040 74.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3420 -44.8470 75.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 -44.9740 75.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4220 -45.3620 74.4650 C 0 0 0 0 0 3 0 0 0 0 0 0 31.0200 -44.7170 76.8500 C 0 0 0 0 0 1 0 0 0 0 0 0 33.9900 -43.1950 77.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9010 -44.4580 77.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3660 -42.2390 77.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2480 -45.1730 77.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 34.9710 -42.9650 78.6340 C 0 0 0 0 0 2 0 0 0 0 0 0 35.3290 -40.8300 79.5540 C 0 0 0 0 0 1 0 0 0 0 0 0 34.5300 -42.0110 79.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> VINA RESULT: -4.687 2.632 4.455 INTER + INTRA: -5.815 INTER: -5.728 INTRA: -0.088 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.687 > <RMSD_LB> 2.632 > <RMSD_UB> 4.455 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 31.7290 -46.0370 72.1170 C 0 0 0 0 0 1 0 0 0 0 0 0 30.9150 -44.5810 76.8610 C 0 0 0 0 0 1 0 0 0 0 0 0 32.2770 -45.5910 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4290 -45.3000 74.5120 C 0 0 0 0 0 3 0 0 0 0 0 0 31.8990 -44.8810 75.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2880 -44.7550 75.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1770 -45.0340 74.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6420 -45.4460 73.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 35.6680 -44.8950 75.0110 C 0 0 0 0 0 1 0 0 0 0 0 0 33.8920 -43.0420 77.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8210 -44.3200 77.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2680 -42.1070 77.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1640 -45.0130 77.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8510 -42.7670 78.7110 C 0 0 0 0 0 2 0 0 0 0 0 0 35.1300 -40.6520 79.7000 C 0 0 0 0 0 1 0 0 0 0 0 0 35.4700 -41.5090 78.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 6 > <REMARK> VINA RESULT: -4.581 2.572 4.212 INTER + INTRA: -5.691 INTER: -5.578 INTRA: -0.113 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.581 > <RMSD_LB> 2.572 > <RMSD_UB> 4.212 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 28.8780 -46.4690 70.7040 C 0 0 0 0 0 1 0 0 0 0 0 0 29.4400 -42.8470 74.1470 C 0 0 0 0 0 1 0 0 0 0 0 0 29.7110 -45.8210 71.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2560 -44.6960 72.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 30.0000 -44.0690 73.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2540 -44.6150 73.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7500 -45.7480 73.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 -46.3250 72.1210 C 0 0 0 0 0 3 0 0 0 0 0 0 33.0960 -46.3430 73.4230 C 0 0 0 0 0 1 0 0 0 0 0 0 31.9250 -44.1990 76.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 -44.0030 74.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 -45.1210 76.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 -43.3890 74.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5600 -43.1640 76.9980 C 0 0 0 0 0 2 0 0 0 0 0 0 30.9420 -41.4790 77.2660 C 0 0 0 0 0 1 0 0 0 0 0 0 32.1830 -41.8500 76.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 13 11 1 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 7 > <REMARK> VINA RESULT: -4.174 3.951 5.866 INTER + INTRA: -5.213 INTER: -4.889 INTRA: -0.324 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.174 > <RMSD_LB> 3.951 > <RMSD_UB> 5.866 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 35.0370 -45.4910 74.3840 C 0 0 0 0 0 1 0 0 0 0 0 0 31.0070 -46.3070 71.4890 C 0 0 0 0 0 1 0 0 0 0 0 0 33.5730 -45.2500 74.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 -45.8380 73.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 31.6110 -45.6330 72.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 -44.7940 73.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4660 -44.1760 74.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 -44.4210 74.9070 C 0 0 0 0 0 3 0 0 0 0 0 0 30.7000 -43.2640 75.5830 C 0 0 0 0 0 1 0 0 0 0 0 0 29.0120 -43.5220 72.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4900 -44.5460 73.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6720 -42.8320 71.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8350 -45.1760 73.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5550 -43.2010 72.7420 C 0 0 0 0 0 2 0 0 0 0 0 0 27.5770 -41.5680 74.4340 C 0 0 0 0 0 1 0 0 0 0 0 0 27.2280 -42.9030 74.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 16 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> VINA RESULT: -4.038 4.572 7.435 INTER + INTRA: -5.052 INTER: -4.719 INTRA: -0.333 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.038 > <RMSD_LB> 4.572 > <RMSD_UB> 7.435 $$$$ = OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 34.4950 -43.2680 77.7490 C 0 0 0 0 0 1 0 0 0 0 0 0 33.8350 -46.0820 73.6330 C 0 0 0 0 0 1 0 0 0 0 0 0 33.5820 -43.7940 76.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0580 -44.6530 75.6840 C 0 0 0 0 0 3 0 0 0 0 0 0 33.2460 -45.1510 74.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 -44.7540 74.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 -43.8830 75.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 -43.4180 76.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 29.9470 -43.4340 75.6300 C 0 0 0 0 0 1 0 0 0 0 0 0 30.7110 -44.5670 72.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0260 -45.2340 73.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3260 -43.6090 72.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 -46.1240 73.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4780 -45.0390 71.7820 C 0 0 0 0 0 2 0 0 0 0 0 0 27.4870 -44.0680 72.5720 C 0 0 0 0 0 1 0 0 0 0 0 0 28.3670 -45.1880 72.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 6 1 0 0 0 0 12 10 2 0 0 0 0 14 10 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > <MODEL> 9 > <REMARK> VINA RESULT: -3.825 3.905 6.318 INTER + INTRA: -4.803 INTER: -4.496 INTRA: -0.307 UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -3.825 > <RMSD_LB> 3.905 > <RMSD_UB> 6.318 $$$$