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 18 19 0 0 1 0 0 0 0 0999 V2000 34.9500 -44.7140 75.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7160 -44.3540 75.8920 C 0 0 0 0 0 3 0 0 0 0 0 0 32.5660 -44.5710 75.1490 C 0 0 0 0 0 3 0 0 0 0 0 0 32.6060 -45.1410 73.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8610 -45.4910 73.3550 C 0 0 0 0 0 3 0 0 0 0 0 0 35.0220 -45.2840 74.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 31.3530 -45.3630 73.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3280 -46.2560 72.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 30.1690 -46.4650 71.2770 C 0 0 0 0 0 3 0 0 0 0 0 0 29.0090 -45.7780 71.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 29.0120 -44.8930 72.6570 C 0 0 0 0 0 3 0 0 0 0 0 0 30.1710 -44.6810 73.3950 C 0 0 0 0 0 3 0 0 0 0 0 0 36.1110 -44.5170 76.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4560 -44.7090 76.2620 C 0 0 0 0 0 1 0 0 0 0 0 0 37.3170 -44.2630 75.3590 C 0 0 2 0 0 3 0 0 0 0 0 0 37.3470 -42.7770 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7110 -42.4720 73.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9910 -41.9700 75.8950 O 0 0 0 0 0 1 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 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 1 > <REMARK> VINA RESULT: -6.314 0.000 0.000 INTER + INTRA: -8.427 INTER: -7.803 INTRA: -0.624 UNBOUND: -0.636 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> -6.314 > <RMSD_LB> 0.000 > <RMSD_UB> 0.000 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 31.3820 -45.1000 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7260 -44.3660 74.7810 C 0 0 0 0 0 3 0 0 0 0 0 0 33.0400 -44.3810 75.2220 C 0 0 0 0 0 3 0 0 0 0 0 0 34.0360 -45.1170 74.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6590 -45.8460 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 32.3500 -45.8400 72.9720 C 0 0 0 0 0 3 0 0 0 0 0 0 35.4430 -45.1180 75.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3100 -46.1710 74.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 37.6200 -46.1850 75.2200 C 0 0 0 0 0 3 0 0 0 0 0 0 38.0890 -45.1460 76.0080 C 0 0 0 0 0 3 0 0 0 0 0 0 37.2480 -44.0960 76.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 35.9370 -44.0800 75.8590 C 0 0 0 0 0 3 0 0 0 0 0 0 30.0870 -45.1010 73.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2410 -43.4140 71.7600 C 0 0 0 0 0 1 0 0 0 0 0 0 29.8550 -44.8050 71.8060 C 0 0 2 0 0 3 0 0 0 0 0 0 28.9540 -45.8990 71.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 -45.6950 70.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7900 -46.9270 71.9300 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 7 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 6 1 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> VINA RESULT: -5.762 3.621 7.123 INTER + INTRA: -7.746 INTER: -7.084 INTRA: -0.662 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.762 > <RMSD_LB> 3.621 > <RMSD_UB> 7.123 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 35.4940 -45.0800 75.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0820 -45.5870 74.0710 C 0 0 0 0 0 3 0 0 0 0 0 0 33.7600 -45.4300 73.6850 C 0 0 0 0 0 3 0 0 0 0 0 0 32.8200 -44.7790 74.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2650 -44.2810 75.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 34.5850 -44.4260 76.1300 C 0 0 0 0 0 3 0 0 0 0 0 0 31.4020 -44.6250 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 -45.2870 72.9220 C 0 0 0 0 0 3 0 0 0 0 0 0 29.6120 -45.1450 72.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 28.7420 -44.3310 73.2070 C 0 0 0 0 0 3 0 0 0 0 0 0 29.1890 -43.6700 74.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 30.5060 -43.8090 74.7560 C 0 0 0 0 0 3 0 0 0 0 0 0 36.8030 -45.2130 75.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5040 -46.3640 74.5470 C 0 0 0 0 0 1 0 0 0 0 0 0 37.8420 -45.0110 74.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 38.7800 -43.9460 75.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8370 -44.3440 75.8480 O 0 0 0 0 0 1 0 0 0 0 0 0 38.4380 -42.7520 75.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 4 1 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 3 > <REMARK> VINA RESULT: -5.667 1.386 1.972 INTER + INTRA: -7.628 INTER: -7.070 INTRA: -0.559 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.667 > <RMSD_LB> 1.386 > <RMSD_UB> 1.972 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 34.1150 -41.9600 78.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 -41.9440 78.2850 C 0 0 0 0 0 3 0 0 0 0 0 0 32.7150 -42.8210 77.2280 C 0 0 0 0 0 3 0 0 0 0 0 0 33.7090 -43.7240 76.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9170 -43.7150 77.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 35.1230 -42.8470 78.5960 C 0 0 0 0 0 3 0 0 0 0 0 0 33.4810 -44.6570 75.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 -45.2820 75.5050 C 0 0 0 0 0 3 0 0 0 0 0 0 32.0220 -46.1570 74.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 33.0400 -46.4320 73.5510 C 0 0 0 0 0 3 0 0 0 0 0 0 34.2700 -45.8250 73.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 34.4940 -44.9500 74.7640 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3330 -41.1050 80.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0140 -39.5840 79.3730 C 0 0 0 0 0 1 0 0 0 0 0 0 34.5510 -39.7250 79.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 34.1650 -38.9440 81.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0370 -38.8230 81.8960 O 0 0 0 0 0 1 0 0 0 0 0 0 33.0150 -38.4660 81.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 M END > <MODEL> 4 > <REMARK> VINA RESULT: -5.658 4.140 5.435 INTER + INTRA: -7.618 INTER: -7.098 INTRA: -0.519 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.658 > <RMSD_LB> 4.140 > <RMSD_UB> 5.435 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 33.7650 -41.7160 79.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 -41.7930 78.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 32.5640 -42.6720 77.3780 C 0 0 0 0 0 3 0 0 0 0 0 0 33.6560 -43.4850 77.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8070 -43.3840 77.8320 C 0 0 0 0 0 3 0 0 0 0 0 0 34.8670 -42.5130 78.9090 C 0 0 0 0 0 3 0 0 0 0 0 0 33.5850 -44.4210 75.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7270 -44.7200 75.1310 C 0 0 0 0 0 3 0 0 0 0 0 0 34.6700 -45.5860 74.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 33.4660 -46.1650 73.6810 C 0 0 0 0 0 3 0 0 0 0 0 0 32.3270 -45.8840 74.4090 C 0 0 0 0 0 3 0 0 0 0 0 0 32.3800 -45.0180 75.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 33.8380 -40.8580 80.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3020 -38.5660 80.1140 C 0 0 0 0 0 1 0 0 0 0 0 0 32.7750 -39.9370 80.5080 C 0 0 2 0 0 3 0 0 0 0 0 0 32.3580 -40.0440 81.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1660 -40.3260 82.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2350 -39.8600 82.8390 O 0 0 0 0 0 1 0 0 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 15 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> VINA RESULT: -5.318 4.637 6.142 INTER + INTRA: -7.197 INTER: -6.585 INTRA: -0.612 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.318 > <RMSD_LB> 4.637 > <RMSD_UB> 6.142 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 32.1190 -44.5840 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 -45.1780 74.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 34.0980 -45.2840 74.1610 C 0 0 0 0 0 3 0 0 0 0 0 0 34.9160 -44.8060 75.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2860 -44.2120 76.2960 C 0 0 0 0 0 3 0 0 0 0 0 0 32.9050 -44.1010 76.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 36.4010 -44.9310 75.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2260 -43.8290 75.3640 C 0 0 0 0 0 3 0 0 0 0 0 0 38.6090 -43.9330 75.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 39.1980 -45.1420 74.9560 C 0 0 0 0 0 3 0 0 0 0 0 0 38.4010 -46.2430 74.7100 C 0 0 0 0 0 3 0 0 0 0 0 0 37.0170 -46.1420 74.7840 C 0 0 0 0 0 3 0 0 0 0 0 0 30.7490 -44.4690 75.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5780 -42.4560 75.7900 C 0 0 0 0 0 1 0 0 0 0 0 0 30.1100 -43.3950 74.7180 C 0 0 2 0 0 3 0 0 0 0 0 0 29.0270 -43.9930 73.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8530 -43.6360 74.0460 O 0 0 0 0 0 1 0 0 0 0 0 0 29.3840 -44.7820 72.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 4 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 17 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 6 > <REMARK> VINA RESULT: -5.078 3.255 7.043 INTER + INTRA: -6.902 INTER: -6.258 INTRA: -0.643 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.078 > <RMSD_LB> 3.255 > <RMSD_UB> 7.043 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 36.0150 -42.2910 77.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3320 -42.9870 78.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 34.8010 -42.2870 79.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 34.9340 -40.8960 79.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6280 -40.2240 78.1810 C 0 0 0 0 0 3 0 0 0 0 0 0 36.1630 -40.9080 77.0990 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3550 -40.1660 80.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1680 -39.4020 81.2040 C 0 0 0 0 0 3 0 0 0 0 0 0 34.6400 -38.7240 82.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 33.2850 -38.8030 82.5720 C 0 0 0 0 0 3 0 0 0 0 0 0 32.4640 -39.5510 81.7520 C 0 0 0 0 0 3 0 0 0 0 0 0 32.9900 -40.2310 80.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 36.5500 -42.9560 75.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4120 -44.3700 76.2550 C 0 0 0 0 0 1 0 0 0 0 0 0 36.9030 -44.3270 76.0750 C 0 0 2 0 0 3 0 0 0 0 0 0 36.4060 -45.0660 74.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5480 -46.3040 74.8220 O 0 0 0 0 0 1 0 0 0 0 0 0 35.8790 -44.3900 73.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 7 > <REMARK> VINA RESULT: -5.061 4.931 7.619 INTER + INTRA: -6.880 INTER: -6.253 INTRA: -0.628 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.061 > <RMSD_LB> 4.931 > <RMSD_UB> 7.619 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 36.7630 -45.1070 75.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6520 -45.4370 74.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3910 -45.0610 74.7250 C 0 0 0 0 0 3 0 0 0 0 0 0 34.1980 -44.3610 75.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3350 -44.0450 76.6790 C 0 0 0 0 0 3 0 0 0 0 0 0 36.6050 -44.4100 76.2570 C 0 0 0 0 0 3 0 0 0 0 0 0 32.8290 -43.9700 76.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 -42.8510 77.1890 C 0 0 0 0 0 3 0 0 0 0 0 0 31.3660 -42.4820 77.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 30.2620 -43.2320 77.2440 C 0 0 0 0 0 3 0 0 0 0 0 0 30.4320 -44.3400 76.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 31.7010 -44.7120 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 38.0310 -45.4600 74.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3940 -43.7420 75.5250 C 0 0 0 0 0 1 0 0 0 0 0 0 38.9320 -44.4330 74.2520 C 0 0 2 0 0 3 0 0 0 0 0 0 38.1890 -43.5170 73.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9770 -43.9590 72.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8280 -42.4000 73.7050 O 0 0 0 0 0 1 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 18 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 8 > <REMARK> VINA RESULT: -4.610 2.766 3.739 INTER + INTRA: -6.324 INTER: -6.577 INTRA: 0.253 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.610 > <RMSD_LB> 2.766 > <RMSD_UB> 3.739 $$$$ = OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 31.3630 -44.6700 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6520 -45.8770 72.5020 C 0 0 0 0 0 3 0 0 0 0 0 0 30.9320 -46.2380 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 29.9170 -45.4260 70.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6500 -44.2180 71.5060 C 0 0 0 0 0 3 0 0 0 0 0 0 30.3620 -43.8390 72.6340 C 0 0 0 0 0 3 0 0 0 0 0 0 29.1570 -45.8380 69.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1900 -45.0630 68.4690 C 0 0 0 0 0 3 0 0 0 0 0 0 28.4800 -45.4350 67.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 27.7140 -46.5890 67.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 27.6690 -47.3700 68.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 28.3770 -47.0000 69.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 32.0640 -44.2780 74.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2260 -45.4420 76.3020 C 0 0 0 0 0 1 0 0 0 0 0 0 32.8600 -45.2420 74.9340 C 0 0 2 0 0 3 0 0 0 0 0 0 34.2880 -44.7070 74.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6160 -44.0700 76.0050 O 0 0 0 0 0 1 0 0 0 0 0 0 35.0350 -44.9550 74.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 14 1 1 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> VINA RESULT: -4.515 2.478 4.537 INTER + INTRA: -6.207 INTER: -5.570 INTRA: -0.636 UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.515 > <RMSD_LB> 2.478 > <RMSD_UB> 4.537 $$$$