Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand2_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 |
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--- a/test-data/ligand2_docked.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand2_docked.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,23 +1,23 @@ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.6630 -43.6920 75.9580 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.9860 -42.7620 78.3530 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.1620 -43.8570 76.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8840 -43.2860 77.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.2670 -43.4120 77.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9330 -44.1500 76.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2380 -44.7360 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8570 -44.5700 75.0810 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.9310 -45.5200 74.0510 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.2490 -43.5480 75.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3550 -44.3030 76.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0120 -42.4630 75.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7080 -45.0190 76.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6290 -44.1290 75.4640 C 0 0 0 0 0 2 0 0 0 0 0 0 - 38.5260 -46.2360 74.4260 C 0 0 0 0 0 1 0 0 0 0 0 0 - 38.8100 -44.8480 74.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 @@ -39,7 +39,11 @@ 1 > <REMARK> - VINA RESULT: -4.9 0.000 0.000 + 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) @@ -57,7 +61,7 @@ F 3 > <SCORE> --4.9 +-4.845 > <RMSD_LB> 0.000 @@ -67,30 +71,30 @@ $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.6380 -43.6200 76.0040 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.8470 -45.5590 74.0520 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.1370 -43.7980 76.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8070 -44.5440 75.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.1860 -44.7340 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9040 -44.1390 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2610 -43.3840 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8790 -43.2340 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.0070 -42.7480 78.3160 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.2350 -43.5470 75.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3240 -44.3110 76.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0170 -42.4440 75.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6610 -45.0490 76.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6100 -44.1400 75.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 - 38.5170 -46.2330 74.4250 C 0 0 0 0 0 1 0 0 0 0 0 0 - 38.7920 -44.8410 74.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 5 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 @@ -107,7 +111,11 @@ 2 > <REMARK> - VINA RESULT: -4.9 0.054 2.245 + 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) @@ -125,35 +133,35 @@ F 3 > <SCORE> --4.9 +-4.828 > <RMSD_LB> -0.054 +0.097 > <RMSD_UB> -2.245 +2.247 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0230 -46.2220 74.8450 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.2980 -45.4940 73.2830 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.6490 -45.6390 75.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6310 -45.8040 74.1540 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.3560 -45.2750 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1160 -44.5520 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1210 -44.3600 76.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3760 -44.9120 76.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8910 -43.5790 77.7450 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.7380 -44.6630 76.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8230 -43.9830 75.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7530 -45.7780 76.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7190 -43.0170 75.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4130 -43.9890 75.9400 C 0 0 0 0 0 2 0 0 0 0 0 0 - 29.7710 -44.0660 73.6790 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.3520 -43.2890 74.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 @@ -175,7 +183,11 @@ 3 > <REMARK> - VINA RESULT: -4.9 2.926 5.781 + 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) @@ -193,35 +205,35 @@ F 3 > <SCORE> --4.9 +-4.775 > <RMSD_LB> -2.926 +2.932 > <RMSD_UB> 5.781 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0050 -46.2210 74.8190 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.8850 -43.6110 77.7760 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.6360 -45.6310 75.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3620 -44.9220 76.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.1100 -44.3700 76.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1040 -44.5530 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3420 -45.2690 74.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6140 -45.7970 74.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.2760 -45.4880 73.3030 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.7240 -44.7130 76.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7980 -44.0100 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7600 -45.8260 76.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6750 -43.0460 75.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3870 -44.0650 75.9250 C 0 0 0 0 0 2 0 0 0 0 0 0 - 29.8160 -44.0300 73.6440 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.3450 -43.2990 74.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 @@ -243,7 +255,11 @@ 4 > <REMARK> - VINA RESULT: -4.8 2.936 5.356 + 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) @@ -261,125 +277,61 @@ F 3 > <SCORE> --4.8 +-4.759 > <RMSD_LB> -2.936 +2.937 > <RMSD_UB> -5.356 +5.352 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 33.2290 -45.8600 73.2900 C 0 0 0 0 0 1 0 0 0 0 0 0 - 35.8690 -43.7300 77.0020 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.2580 -45.0660 74.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4600 -44.7550 75.1960 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.5240 -44.0310 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3120 -43.6120 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0760 -43.9130 76.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0820 -44.6420 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.7650 -43.4850 76.9630 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.4340 -41.5330 78.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3240 -42.8700 78.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2510 -40.7400 77.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2460 -43.3800 79.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8510 -41.0030 79.6230 C 0 0 0 0 0 2 0 0 0 0 0 0 - 35.8650 -39.8690 80.0590 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.5380 -39.7800 79.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 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 + 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 2 0 0 0 0 + 7 6 1 0 0 0 0 7 9 1 0 0 0 0 - 8 7 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 - 16 14 1 0 0 0 0 - 16 15 1 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: -4.4 3.022 4.768 - 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> --4.4 - -> <RMSD_LB> -3.022 - -> <RMSD_UB> -4.768 - -$$$$ -= - OpenBabel07272015563D - - 16 16 0 0 0 0 0 0 0 0999 V2000 - 34.1020 -42.8360 78.0350 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.2120 -43.8830 75.0250 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.5570 -43.5290 76.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2170 -43.4180 76.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.6800 -44.0490 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5460 -44.8210 74.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9050 -44.9610 74.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3790 -44.3080 76.0060 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8500 -45.7930 74.0470 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.9210 -44.9500 72.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0410 -45.4940 73.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4780 -43.9270 71.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -46.4300 73.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9930 -45.6600 71.2190 C 0 0 0 0 0 2 0 0 0 0 0 0 - 28.7910 -46.1550 71.8790 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.1510 -46.5830 71.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 3 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 6 1 0 0 0 0 - 12 10 2 0 0 0 0 - 14 16 1 0 0 0 0 - 14 10 1 0 0 0 0 - 16 15 1 0 0 0 0 -M END -> <MODEL> -6 - -> <REMARK> - VINA RESULT: -4.4 3.619 5.454 + VINA RESULT: -4.687 2.632 4.455 + INTER + INTRA: -5.815 + INTER: -5.728 + INTRA: -0.088 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -397,57 +349,61 @@ F 3 > <SCORE> --4.4 +-4.687 > <RMSD_LB> -3.619 +2.632 > <RMSD_UB> -5.454 +4.455 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 37.6660 -45.0510 74.2760 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.2170 -43.3860 77.5340 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.2250 -44.9910 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8580 -44.2660 75.8520 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.5410 -44.1940 76.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5660 -44.8900 75.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8990 -45.6390 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2350 -45.6720 74.0350 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.8740 -46.4020 73.6340 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.2640 -44.0020 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1980 -44.8530 75.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3560 -43.3450 74.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9190 -45.5020 76.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0390 -43.8400 76.3840 C 0 0 0 0 0 2 0 0 0 0 0 0 - 30.6240 -41.9060 77.5880 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.3200 -43.2980 77.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 - 6 5 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 - 8 3 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 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 - 14 16 1 0 0 0 0 - 15 16 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 15 1 0 0 0 0 M END > <MODEL> -7 +6 > <REMARK> - VINA RESULT: -4.4 2.872 5.439 + 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) @@ -465,57 +421,61 @@ F 3 > <SCORE> --4.4 +-4.581 > <RMSD_LB> -2.872 +2.572 > <RMSD_UB> -5.439 +4.212 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 33.0000 -46.1400 73.3060 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.2820 -43.6030 76.6920 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.9430 -45.2800 74.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7280 -44.8410 75.0580 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.6390 -44.0430 76.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8370 -43.6810 76.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0840 -44.1000 76.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1040 -44.8940 75.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.3820 -43.7140 77.0000 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.8340 -41.5100 78.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7990 -42.8550 78.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6140 -40.7950 77.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7430 -43.3080 78.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2110 -40.8640 79.3090 C 0 0 0 0 0 2 0 0 0 0 0 0 - 35.4760 -40.2630 79.5100 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.1610 -39.8380 79.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 4 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 5 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 - 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 + 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 - 11 13 1 0 0 0 0 - 12 10 2 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> -8 +7 > <REMARK> - VINA RESULT: -4.3 3.225 4.866 + 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) @@ -533,35 +493,35 @@ F 3 > <SCORE> --4.3 +-4.174 > <RMSD_LB> -3.225 +3.951 > <RMSD_UB> -4.866 +5.866 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 35.5480 -45.7130 74.5570 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.3000 -46.2290 71.9160 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.0930 -45.3600 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3660 -45.9050 73.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.0260 -45.5970 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4110 -44.6960 73.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1140 -44.1190 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4520 -44.4680 75.1980 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.4790 -43.1430 75.9840 C 0 0 0 0 0 1 0 0 0 0 0 0 - 29.5910 -43.3600 72.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0360 -44.3410 73.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2420 -42.8290 72.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3620 -44.8570 74.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.1920 -42.8760 73.2290 C 0 0 0 0 0 2 0 0 0 0 0 0 - 28.2990 -41.2320 74.9080 C 0 0 0 0 0 1 0 0 0 0 0 0 - 27.9580 -42.5780 74.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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 @@ -580,10 +540,14 @@ 16 15 1 0 0 0 0 M END > <MODEL> -9 +8 > <REMARK> - VINA RESULT: -4.3 4.096 6.992 + 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) @@ -601,12 +565,84 @@ F 3 > <SCORE> --4.3 +-4.038 > <RMSD_LB> -4.096 +4.572 > <RMSD_UB> -6.992 +7.435 $$$$ += + OpenBabel11082113133D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 34.4950 -43.2680 77.7490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.8350 -46.0820 73.6330 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.5820 -43.7940 76.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0580 -44.6530 75.6840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2460 -45.1510 74.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9000 -44.7540 74.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3830 -43.8830 75.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2480 -43.4180 76.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9470 -43.4340 75.6300 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.7110 -44.5670 72.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0260 -45.2340 73.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3260 -43.6090 72.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6230 -46.1240 73.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4780 -45.0390 71.7820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 27.4870 -44.0680 72.5720 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.3670 -45.1880 72.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 3 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 10 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -3.825 3.905 6.318 + INTER + INTRA: -4.803 + INTER: -4.496 + INTRA: -0.307 + UNBOUND: -0.307 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-3.825 + +> <RMSD_LB> +3.905 + +> <RMSD_UB> +6.318 + +$$$$