Mercurial > repos > bgruening > sucos_clustering
view test-data/sucos_inputs.sdf @ 5:12725d4b90f3 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:48:16 -0400 |
| parents | f80cfac80c53 |
| children |
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= OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7410 -42.4950 73.8440 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 8 1 0 0 0 0 7 4 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 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 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: -6.3 0.000 0.000 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> -6.3 > <RMSD_LB> 0.000 > <RMSD_UB> 0.000 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 34.9980 -44.6860 75.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0270 -45.2910 74.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8490 -45.4620 73.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 -45.0400 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 -44.4360 75.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7890 -44.2540 75.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3460 -45.2230 73.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2400 -46.1600 72.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0470 -46.3240 71.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9380 -45.5680 71.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0210 -44.6340 72.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 -44.4670 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1760 -44.5260 76.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5270 -44.6480 76.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3680 -44.2480 75.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 37.3510 -42.7680 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9750 -41.9580 75.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7000 -42.4690 73.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 12 1 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> VINA RESULT: -6.3 0.096 1.601 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -6.3 > <RMSD_LB> 0.096 > <RMSD_UB> 1.601 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 3 > <REMARK> VINA RESULT: -5.8 3.643 7.155 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.8 > <RMSD_LB> 3.643 > <RMSD_UB> 7.155 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 5 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 4 > <REMARK> VINA RESULT: -5.7 3.372 7.116 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.7 > <RMSD_LB> 3.372 > <RMSD_UB> 7.116 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 35.2710 -45.3020 74.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2660 -45.6340 73.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 -45.2910 73.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 -44.6140 75.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6370 -44.2950 76.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9580 -44.6280 75.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1890 -44.2430 75.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 -44.2280 76.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3810 -43.8750 77.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5300 -43.5220 76.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9940 -43.5300 74.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 -43.8830 74.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5730 -45.6520 74.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6460 -44.0130 73.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5810 -44.6500 74.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.8790 -45.3250 74.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6810 -44.6570 75.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0560 -46.5000 74.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 7 1 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 5 > <REMARK> VINA RESULT: -5.7 2.170 3.128 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.7 > <RMSD_LB> 2.170 > <RMSD_UB> 3.128 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 7 4 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 6 > <REMARK> VINA RESULT: -5.6 1.269 1.698 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.6 > <RMSD_LB> 1.269 > <RMSD_UB> 1.698 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 4 1 0 0 0 0 7 12 2 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 7 > <REMARK> VINA RESULT: -5.6 1.766 2.728 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.6 > <RMSD_LB> 1.766 > <RMSD_UB> 2.728 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 16 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> VINA RESULT: -5.5 3.099 6.864 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.5 > <RMSD_LB> 3.099 > <RMSD_UB> 6.864 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> VINA RESULT: -5.1 4.152 6.861 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.1 > <RMSD_LB> 4.152 > <RMSD_UB> 6.861 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 10 > <REMARK> VINA RESULT: -5.1 4.978 7.604 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.1 > <RMSD_LB> 4.978 > <RMSD_UB> 7.604 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 30.7530 -45.6220 71.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8390 -46.5690 72.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7610 -46.4010 73.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 -45.2940 73.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 -44.3590 72.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5900 -44.5090 71.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6130 -45.1080 74.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9480 -45.4990 74.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8670 -45.3150 75.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4790 -44.7320 76.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1620 -44.3370 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2420 -44.5210 75.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 -45.8040 69.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8660 -46.8520 69.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4710 -46.0240 70.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8150 -44.6590 70.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 -43.9320 69.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4570 -44.3570 71.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 11 > <REMARK> VINA RESULT: -5.0 4.195 7.549 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.0 > <RMSD_LB> 4.195 > <RMSD_UB> 7.549 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 29.7540 -45.2580 71.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 -46.4180 71.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3850 -46.3270 72.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 -45.0870 73.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3370 -43.9390 72.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 -44.0100 71.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0750 -44.9820 74.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 -44.4340 75.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0070 -44.3480 76.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2510 -44.8130 75.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4210 -45.3590 74.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3430 -45.4460 73.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 -45.3640 70.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4780 -44.2570 68.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9620 -45.5250 69.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2480 -46.7920 68.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5250 -47.8590 69.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4460 -46.6720 67.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 12 > <REMARK> VINA RESULT: -5.0 4.679 7.828 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.0 > <RMSD_LB> 4.679 > <RMSD_UB> 7.828 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 36.3320 -43.5500 75.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3870 -44.0640 76.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8760 -43.2580 77.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2910 -41.9290 78.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2440 -41.4420 77.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7640 -42.2320 76.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 -41.0570 79.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5670 -40.1750 79.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0450 -39.3640 80.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7000 -39.4080 81.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 -40.2750 80.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3880 -41.0870 79.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8330 -44.3630 75.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8770 -44.0930 72.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0820 -44.0270 74.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 39.1230 -45.0100 74.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9870 -44.5730 75.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0490 -46.1850 74.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 13 > <REMARK> VINA RESULT: -5.0 4.649 6.724 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -5.0 > <RMSD_LB> 4.649 > <RMSD_UB> 6.724 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 34.8510 -43.5880 77.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5650 -43.1310 77.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9960 -42.1410 77.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6870 -41.5850 79.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9780 -42.0670 79.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5640 -43.0540 78.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 -40.5210 79.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8520 -39.7670 80.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2750 -38.7750 81.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 -38.5070 81.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 -39.2420 80.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7130 -40.2350 79.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4020 -44.5740 76.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6680 -45.6050 74.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6890 -44.2800 75.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.0370 -43.5650 75.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0600 -44.2440 75.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0200 -42.3420 75.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 14 > <REMARK> VINA RESULT: -4.9 4.537 6.848 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.9 > <RMSD_LB> 4.537 > <RMSD_UB> 6.848 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 32.7590 -43.8790 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 -42.9310 76.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 -42.0120 77.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5630 -42.0150 78.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4480 -42.9820 77.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0640 -43.9070 76.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0030 -41.0300 79.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 -40.4290 80.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5140 -39.5170 81.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8510 -39.1930 81.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7720 -39.7760 80.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3520 -40.6870 79.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 -44.7870 75.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 -44.5930 73.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 -44.3220 74.0560 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9870 -45.0520 73.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1890 -44.5350 71.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4720 -46.1310 73.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 15 > <REMARK> VINA RESULT: -4.9 4.260 7.379 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.9 > <RMSD_LB> 4.260 > <RMSD_UB> 7.379 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 35.7560 -43.9150 76.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5340 -42.7890 76.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1460 -41.8970 77.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9780 -42.1010 78.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2150 -43.2420 77.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5900 -44.1460 76.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5530 -41.1450 79.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4760 -40.3190 79.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0660 -39.4280 80.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 -39.3350 81.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 -40.1430 80.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2090 -41.0350 79.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1530 -44.7900 75.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6480 -44.3010 73.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5310 -44.8500 74.7190 C 0 0 2 0 0 0 0 0 0 0 0 0 37.9810 -46.3020 74.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9270 -46.6870 74.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3550 -47.0110 75.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 16 > <REMARK> VINA RESULT: -4.8 4.248 6.765 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.8 > <RMSD_LB> 4.248 > <RMSD_UB> 6.765 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 39.5930 -41.9980 71.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5480 -42.8420 70.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9580 -43.6680 71.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3930 -43.6770 73.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4470 -42.8180 73.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0470 -41.9830 72.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7640 -44.5640 74.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2240 -45.8670 74.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6320 -46.6810 75.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5810 -46.2140 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1090 -44.9270 75.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6970 -44.1110 74.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1710 -41.1860 70.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 42.3040 -41.7100 69.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8070 -41.7890 69.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 40.3510 -41.0400 67.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0740 -40.1130 67.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2710 -41.3970 67.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 17 > <REMARK> VINA RESULT: -4.7 5.175 7.515 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.7 > <RMSD_LB> 5.175 > <RMSD_UB> 7.515 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 32.7270 -43.2690 77.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8890 -42.8910 77.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1190 -43.3650 77.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2240 -44.2240 76.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0370 -44.5870 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7980 -44.1210 75.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5440 -44.7390 75.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6830 -46.0300 75.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9190 -46.4950 74.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0340 -45.6840 74.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9190 -44.4010 75.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6860 -43.9340 75.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5120 -42.7920 77.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 -41.7900 79.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4760 -41.5570 78.1850 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9100 -40.5010 77.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4240 -39.3660 77.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 -40.8450 76.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 12 1 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 15 14 1 1 0 0 0 16 17 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 18 > <REMARK> VINA RESULT: -4.5 3.887 6.713 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.5 > <RMSD_LB> 3.887 > <RMSD_UB> 6.713 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 35.3340 -44.2400 76.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2230 -43.3330 77.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9890 -42.7820 77.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8400 -43.1150 77.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 -44.0280 76.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2100 -44.5930 75.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5090 -42.5240 77.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2420 -41.9720 78.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 -41.4190 78.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0050 -41.3960 77.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2470 -41.9370 76.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 -42.4910 76.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5680 -44.7780 76.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0030 -45.7500 74.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1210 -44.5510 74.8450 C 0 0 2 0 0 0 0 0 0 0 0 0 37.8730 -43.2240 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2700 -42.2030 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0500 -43.2560 75.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 7 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > <MODEL> 19 > <REMARK> VINA RESULT: -4.4 3.044 4.158 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.4 > <RMSD_LB> 3.044 > <RMSD_UB> 4.158 $$$$ = OpenBabel06141912503D 18 19 0 0 1 0 0 0 0 0999 V2000 32.5500 -43.5500 76.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6520 -43.1880 77.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9240 -43.5810 77.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1310 -44.3420 75.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0020 -44.6910 75.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 -44.3040 75.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4970 -44.7690 75.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5820 -43.8860 75.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8510 -44.2990 75.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0680 -45.5970 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0080 -46.4890 74.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7380 -46.0790 75.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2920 -43.1540 77.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 -40.8560 77.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6100 -42.1680 76.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1670 -42.6320 76.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9380 -43.8550 76.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3130 -41.7520 75.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 7 4 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 20 > <REMARK> VINA RESULT: -4.4 3.679 6.880 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_8 2 A between atoms: C_2 and C_13 3 A between atoms: C_8 and C_9 4 A between atoms: C_8 and O_18 5 A between atoms: C_10 and O_18 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.4 > <RMSD_LB> 3.679 > <RMSD_UB> 6.880 $$$$