Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand2_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 | 7b2f205b3f68 |
| children | 90ea16534012 |
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--- a/test-data/ligand2_docked.sdf Wed Oct 02 12:49:30 2019 -0400 +++ b/test-data/ligand2_docked.sdf Tue Jul 28 08:13:41 2020 -0400 @@ -1,39 +1,39 @@ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.7270 -43.7450 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2320 -43.8770 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9030 -44.5770 75.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2880 -44.7130 75.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9550 -45.4820 74.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0120 -44.1090 76.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3700 -43.3850 77.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1200 -42.7180 78.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9820 -43.2890 77.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4390 -44.2310 76.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8300 -44.9440 76.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2890 -43.4500 75.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0090 -42.3660 75.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6760 -43.9990 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7980 -44.7930 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6010 -46.1780 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 + 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 + 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 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 14 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 @@ -67,47 +67,47 @@ $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.7330 -43.6060 76.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2340 -43.7750 76.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0410 -43.2270 77.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4260 -43.3690 77.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2450 -42.7520 78.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0040 -44.0990 76.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2200 -44.6770 75.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8090 -45.4740 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8400 -44.4960 75.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4270 -44.2630 76.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8070 -45.0000 76.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2860 -43.4900 75.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0290 -42.3860 75.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6520 -44.0730 75.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7120 -44.8940 74.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5590 -46.2750 74.4420 C 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 - 4 3 1 0 0 0 0 + 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 + 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 - 6 4 2 0 0 0 0 - 7 9 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 2 1 0 0 0 0 - 10 6 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 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 14 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: -4.9 0.118 2.246 + VINA RESULT: -4.9 0.054 2.245 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -128,54 +128,54 @@ -4.9 > <RMSD_LB> -0.118 +0.054 > <RMSD_UB> -2.246 +2.245 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0110 -46.2540 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6410 -45.6700 75.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3810 -44.9390 76.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1300 -44.3850 76.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9150 -43.6000 77.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1140 -44.5800 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3400 -45.3070 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2700 -45.5280 73.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6120 -45.8370 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8230 -44.0090 75.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7200 -43.0420 75.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7400 -44.6890 76.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7580 -45.8050 76.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4150 -44.0110 75.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3610 -43.2680 74.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8410 -44.0280 73.6910 C 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 - 3 4 1 0 0 0 0 + 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 + 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 - 6 10 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 9 2 1 0 0 0 0 - 10 12 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 - 12 13 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 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: -4.9 2.960 5.795 + VINA RESULT: -4.9 2.926 5.781 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -196,54 +196,54 @@ -4.9 > <RMSD_LB> -2.960 +2.926 > <RMSD_UB> -5.795 +5.781 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 37.9950 -46.2420 74.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6310 -45.6410 75.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6040 -45.8070 74.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3360 -45.2680 74.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2650 -45.4860 73.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1090 -44.5430 75.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1210 -44.3610 76.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9070 -43.5920 77.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3670 -44.9230 76.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8080 -43.9900 75.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6920 -43.0240 75.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7290 -44.6830 76.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -45.7970 76.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3970 -44.0250 75.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3400 -43.3070 74.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7270 -44.0560 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 + 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 + 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 1 0 0 0 0 + 10 12 2 0 0 0 0 11 10 1 0 0 0 0 - 12 13 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 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: -4.8 2.958 5.379 + VINA RESULT: -4.8 2.936 5.356 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -264,54 +264,54 @@ -4.8 > <RMSD_LB> -2.958 +2.936 > <RMSD_UB> -5.379 +5.356 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0500 -44.6890 74.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6310 -44.7300 74.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6330 -45.3790 74.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3180 -45.4370 74.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2830 -46.1590 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0140 -44.8170 75.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9980 -44.1580 76.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7050 -43.4880 77.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2940 -44.1340 75.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6670 -44.8760 76.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4200 -45.6500 76.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7140 -43.9580 75.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -43.1100 75.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5300 -43.9780 76.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1410 -42.6970 77.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9190 -42.2320 78.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 + 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 + 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 6 2 0 0 0 0 + 7 9 1 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> 5 > <REMARK> - VINA RESULT: -4.5 2.763 5.379 + VINA RESULT: -4.4 3.022 4.768 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -329,57 +329,57 @@ F 3 > <SCORE> --4.5 +-4.4 > <RMSD_LB> -2.763 +3.022 > <RMSD_UB> -5.379 +4.768 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 33.2740 -46.1140 73.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2350 -45.2530 74.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0270 -44.8930 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9590 -44.1040 76.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6150 -43.7500 76.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1640 -43.6750 76.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4080 -44.0260 76.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.7220 -43.5880 76.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4060 -44.8150 75.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1120 -42.8710 78.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0600 -43.3400 78.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1290 -41.5260 78.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9030 -40.7970 77.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4950 -40.8990 79.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3180 -39.7680 79.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5320 -39.8880 80.0580 C 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 9 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 6 10 1 0 0 0 0 - 7 6 1 0 0 0 0 + 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 - 9 7 2 0 0 0 0 - 10 12 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 - 12 14 1 0 0 0 0 - 13 12 2 0 0 0 0 - 15 14 1 0 0 0 0 - 15 16 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 3.106 4.850 + VINA RESULT: -4.4 3.619 5.454 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -400,54 +400,54 @@ -4.4 > <RMSD_LB> -3.106 +3.619 > <RMSD_UB> -4.850 +5.454 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 37.4790 -45.2240 74.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1180 -45.0510 74.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9750 -44.3800 76.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7340 -44.2020 76.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6480 -43.4610 77.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6030 -44.7210 75.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7050 -45.3990 74.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5070 -45.9630 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9750 -45.5460 74.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3180 -44.5390 76.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9880 -45.2570 77.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5250 -43.4650 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6380 -42.6370 75.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4470 -43.2750 77.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4060 -41.9700 77.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3500 -41.7760 79.0110 C 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 + 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 + 1 3 1 0 0 0 0 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 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 - 9 7 2 0 0 0 0 - 9 2 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 - 12 10 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 15 1 0 0 0 0 + 10 14 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> 7 > <REMARK> - VINA RESULT: -4.4 2.847 5.816 + VINA RESULT: -4.4 2.872 5.439 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -468,54 +468,54 @@ -4.4 > <RMSD_LB> -2.847 +2.872 > <RMSD_UB> -5.816 +5.439 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 29.2690 -46.5680 70.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9950 -45.8610 71.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2800 -46.2360 72.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9750 -45.6010 73.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3680 -46.0550 73.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3390 -44.5460 73.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0420 -44.1320 73.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3330 -42.9960 74.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4010 -44.8100 72.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0440 -43.8770 74.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6940 -43.1840 74.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8900 -44.1170 76.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3600 -45.1120 76.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3840 -43.0420 77.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0560 -41.7460 76.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0630 -40.8000 77.7210 C 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 9 1 0 0 0 0 - 3 4 1 0 0 0 0 + 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 + 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 - 4 6 2 0 0 0 0 - 6 10 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 8 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 12 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 - 12 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 15 14 1 0 0 0 0 - 15 16 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> 8 > <REMARK> - VINA RESULT: -4.3 3.964 5.892 + VINA RESULT: -4.3 3.225 4.866 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -536,54 +536,54 @@ -4.3 > <RMSD_LB> -3.964 +3.225 > <RMSD_UB> -5.892 +4.866 $$$$ = - OpenBabel09021916093D + OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 - 36.2810 -45.5880 74.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7970 -45.3090 74.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0060 -45.8780 73.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6360 -45.6430 73.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8340 -46.2940 72.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0540 -44.8050 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8200 -44.2170 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2240 -43.3170 76.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1850 -44.4900 75.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6450 -44.5600 74.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0630 -45.1230 75.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0510 -43.6230 73.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5710 -43.0480 72.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6490 -43.2470 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.7000 -44.2290 73.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2950 -44.1460 72.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 2 1 0 0 0 0 + 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 + 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 - 4 6 1 0 0 0 0 5 4 1 0 0 0 0 - 6 7 2 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 - 7 8 1 0 0 0 0 - 10 6 1 0 0 0 0 + 10 14 1 0 0 0 0 10 11 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 15 14 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> 9 > <REMARK> - VINA RESULT: -4.3 3.971 6.363 + VINA RESULT: -4.3 4.096 6.992 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -604,9 +604,9 @@ -4.3 > <RMSD_LB> -3.971 +4.096 > <RMSD_UB> -6.363 +6.992 $$$$