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1281 lines (1281 loc) · 81.2 KB
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MODEL 1
MODEL 1
REMARK VINA RESULT: -5.120 0.000 0.000
REMARK INTER + INTRA: -8.729
REMARK INTER: -7.964
REMARK INTRA: -0.765
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 104.867 110.198 113.269 1.00 0.00 LIG
ATOM 2 C LIG 1 104.431 110.357 111.868 1.00 0.00 LIG
ATOM 3 N LIG 1 104.857 109.488 110.909 1.00 0.00 LIG
ATOM 4 H LIG 1 105.491 108.771 111.233 1.00 0.00 LIG
ATOM 5 O LIG 1 103.644 111.296 111.596 1.00 0.00 LIG
ATOM 6 C LIG 1 104.469 109.536 109.535 1.00 0.00 LIG
ATOM 7 C LIG 1 104.905 108.317 108.803 1.00 0.00 LIG
ATOM 8 C LIG 1 105.635 105.965 108.828 1.00 0.00 LIG
ATOM 9 C LIG 1 105.231 107.134 109.505 1.00 0.00 LIG
ATOM 10 C LIG 1 105.720 105.975 107.420 1.00 0.00 LIG
ATOM 11 C LIG 1 105.418 107.152 106.707 1.00 0.00 LIG
ATOM 12 C LIG 1 105.004 108.312 107.391 1.00 0.00 LIG
ATOM 13 O LIG 1 105.991 104.842 109.529 1.00 0.00 LIG
ATOM 14 C LIG 1 107.407 104.711 109.752 1.00 0.00 LIG
ATOM 15 O LIG 1 106.093 104.863 106.735 1.00 0.00 LIG
ATOM 16 H LIG 1 106.084 104.106 107.326 1.00 0.00 LIG
ATOM 17 C LIG 1 104.030 111.082 114.233 1.00 0.00 LIG
ATOM 18 C LIG 1 102.872 110.302 114.916 1.00 0.00 LIG
ATOM 19 C LIG 1 101.566 111.138 115.003 1.00 0.00 LIG
ATOM 20 C LIG 1 101.800 112.548 114.735 1.00 0.00 LIG
ATOM 21 C LIG 1 101.127 113.265 113.816 1.00 0.00 LIG
ATOM 22 C LIG 1 101.366 114.688 113.575 1.00 0.00 LIG
ATOM 23 C LIG 1 102.428 115.279 114.543 1.00 0.00 LIG
ATOM 24 C LIG 1 101.775 114.920 112.097 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 9 9 13
CONECT 9 7 8 8
CONECT 10 11 11 15 8
CONECT 11 12 10 10
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 20 18
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 24 21 23
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 2
MODEL 2
REMARK VINA RESULT: -5.086 4.697 5.971
REMARK INTER + INTRA: -8.676
REMARK INTER: -6.910
REMARK INTRA: -1.766
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 102.090 104.837 113.824 1.00 0.00 LIG
ATOM 2 C LIG 1 102.157 104.585 112.371 1.00 0.00 LIG
ATOM 3 N LIG 1 103.095 105.207 111.604 1.00 0.00 LIG
ATOM 4 H LIG 1 103.697 105.848 112.102 1.00 0.00 LIG
ATOM 5 O LIG 1 101.345 103.767 111.874 1.00 0.00 LIG
ATOM 6 C LIG 1 103.264 105.008 110.200 1.00 0.00 LIG
ATOM 7 C LIG 1 104.548 105.583 109.718 1.00 0.00 LIG
ATOM 8 C LIG 1 106.969 105.353 109.324 1.00 0.00 LIG
ATOM 9 C LIG 1 105.743 104.830 109.787 1.00 0.00 LIG
ATOM 10 C LIG 1 107.006 106.656 108.784 1.00 0.00 LIG
ATOM 11 C LIG 1 105.827 107.425 108.728 1.00 0.00 LIG
ATOM 12 C LIG 1 104.605 106.891 109.182 1.00 0.00 LIG
ATOM 13 O LIG 1 108.125 104.625 109.441 1.00 0.00 LIG
ATOM 14 C LIG 1 107.920 103.202 109.503 1.00 0.00 LIG
ATOM 15 O LIG 1 108.166 107.185 108.318 1.00 0.00 LIG
ATOM 16 H LIG 1 108.530 107.785 108.973 1.00 0.00 LIG
ATOM 17 C LIG 1 102.603 103.620 114.641 1.00 0.00 LIG
ATOM 18 C LIG 1 104.137 103.661 114.888 1.00 0.00 LIG
ATOM 19 C LIG 1 104.571 104.910 115.703 1.00 0.00 LIG
ATOM 20 C LIG 1 105.300 105.869 114.889 1.00 0.00 LIG
ATOM 21 C LIG 1 105.785 105.604 113.662 1.00 0.00 LIG
ATOM 22 C LIG 1 106.499 106.590 112.851 1.00 0.00 LIG
ATOM 23 C LIG 1 105.642 107.857 112.575 1.00 0.00 LIG
ATOM 24 C LIG 1 107.843 106.968 113.528 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 10 16
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 18 20
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 24 21
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 3
MODEL 3
REMARK VINA RESULT: -5.012 6.099 7.770
REMARK INTER + INTRA: -8.560
REMARK INTER: -7.870
REMARK INTRA: -0.690
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 101.949 104.877 113.371 1.00 0.00 LIG
ATOM 2 C LIG 1 101.962 104.430 111.965 1.00 0.00 LIG
ATOM 3 N LIG 1 102.913 104.888 111.103 1.00 0.00 LIG
ATOM 4 H LIG 1 103.564 105.552 111.499 1.00 0.00 LIG
ATOM 5 O LIG 1 101.092 103.604 111.598 1.00 0.00 LIG
ATOM 6 C LIG 1 103.032 104.493 109.736 1.00 0.00 LIG
ATOM 7 C LIG 1 104.053 105.305 109.020 1.00 0.00 LIG
ATOM 8 C LIG 1 105.632 107.195 108.991 1.00 0.00 LIG
ATOM 9 C LIG 1 104.653 106.420 109.648 1.00 0.00 LIG
ATOM 10 C LIG 1 106.018 106.854 107.678 1.00 0.00 LIG
ATOM 11 C LIG 1 105.413 105.757 107.032 1.00 0.00 LIG
ATOM 12 C LIG 1 104.445 104.982 107.699 1.00 0.00 LIG
ATOM 13 O LIG 1 106.169 108.300 109.600 1.00 0.00 LIG
ATOM 14 C LIG 1 105.191 109.232 110.097 1.00 0.00 LIG
ATOM 15 O LIG 1 106.966 107.571 107.021 1.00 0.00 LIG
ATOM 16 H LIG 1 107.226 107.103 106.224 1.00 0.00 LIG
ATOM 17 C LIG 1 102.811 103.954 114.274 1.00 0.00 LIG
ATOM 18 C LIG 1 101.983 102.827 114.952 1.00 0.00 LIG
ATOM 19 C LIG 1 100.479 103.192 115.080 1.00 0.00 LIG
ATOM 20 C LIG 1 99.626 102.263 114.357 1.00 0.00 LIG
ATOM 21 C LIG 1 98.309 102.110 114.587 1.00 0.00 LIG
ATOM 22 C LIG 1 97.466 101.182 113.834 1.00 0.00 LIG
ATOM 23 C LIG 1 96.244 100.693 114.660 1.00 0.00 LIG
ATOM 24 C LIG 1 97.008 101.835 112.503 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 20 18
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 24 21 23
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 4
MODEL 4
REMARK VINA RESULT: -4.946 5.587 6.413
REMARK INTER + INTRA: -8.459
REMARK INTER: -7.271
REMARK INTRA: -1.188
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 102.616 105.138 113.538 1.00 0.00 LIG
ATOM 2 C LIG 1 102.358 104.637 112.175 1.00 0.00 LIG
ATOM 3 N LIG 1 103.100 105.083 111.122 1.00 0.00 LIG
ATOM 4 H LIG 1 103.796 105.778 111.355 1.00 0.00 LIG
ATOM 5 O LIG 1 101.458 103.777 112.020 1.00 0.00 LIG
ATOM 6 C LIG 1 102.951 104.639 109.773 1.00 0.00 LIG
ATOM 7 C LIG 1 104.151 104.965 108.956 1.00 0.00 LIG
ATOM 8 C LIG 1 106.529 105.590 108.821 1.00 0.00 LIG
ATOM 9 C LIG 1 105.378 105.289 109.579 1.00 0.00 LIG
ATOM 10 C LIG 1 106.455 105.571 107.412 1.00 0.00 LIG
ATOM 11 C LIG 1 105.234 105.270 106.778 1.00 0.00 LIG
ATOM 12 C LIG 1 104.092 104.960 107.542 1.00 0.00 LIG
ATOM 13 O LIG 1 107.698 105.946 109.443 1.00 0.00 LIG
ATOM 14 C LIG 1 107.614 107.168 110.198 1.00 0.00 LIG
ATOM 15 O LIG 1 107.548 105.843 106.653 1.00 0.00 LIG
ATOM 16 H LIG 1 107.268 106.118 105.777 1.00 0.00 LIG
ATOM 17 C LIG 1 103.933 104.560 114.121 1.00 0.00 LIG
ATOM 18 C LIG 1 105.117 105.566 114.054 1.00 0.00 LIG
ATOM 19 C LIG 1 106.265 105.067 113.134 1.00 0.00 LIG
ATOM 20 C LIG 1 107.568 105.531 113.585 1.00 0.00 LIG
ATOM 21 C LIG 1 107.817 106.780 114.017 1.00 0.00 LIG
ATOM 22 C LIG 1 109.132 107.220 114.484 1.00 0.00 LIG
ATOM 23 C LIG 1 109.933 106.071 115.157 1.00 0.00 LIG
ATOM 24 C LIG 1 109.936 107.843 113.313 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 19 17
CONECT 19 20 18
CONECT 20 19 21 21
CONECT 21 20 20 22
CONECT 22 24 21 23
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 5
MODEL 5
REMARK VINA RESULT: -4.876 4.305 6.221
REMARK INTER + INTRA: -8.349
REMARK INTER: -6.623
REMARK INTRA: -1.726
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 102.029 104.970 113.848 1.00 0.00 LIG
ATOM 2 C LIG 1 102.116 104.590 112.425 1.00 0.00 LIG
ATOM 3 N LIG 1 103.034 105.177 111.607 1.00 0.00 LIG
ATOM 4 H LIG 1 103.607 105.884 112.047 1.00 0.00 LIG
ATOM 5 O LIG 1 101.340 103.699 112.001 1.00 0.00 LIG
ATOM 6 C LIG 1 103.219 104.859 110.227 1.00 0.00 LIG
ATOM 7 C LIG 1 104.428 105.524 109.671 1.00 0.00 LIG
ATOM 8 C LIG 1 105.752 107.567 109.297 1.00 0.00 LIG
ATOM 9 C LIG 1 104.607 106.920 109.807 1.00 0.00 LIG
ATOM 10 C LIG 1 106.738 106.808 108.633 1.00 0.00 LIG
ATOM 11 C LIG 1 106.563 105.419 108.471 1.00 0.00 LIG
ATOM 12 C LIG 1 105.422 104.779 108.994 1.00 0.00 LIG
ATOM 13 O LIG 1 105.885 108.927 109.400 1.00 0.00 LIG
ATOM 14 C LIG 1 104.698 109.603 109.851 1.00 0.00 LIG
ATOM 15 O LIG 1 107.858 107.397 108.140 1.00 0.00 LIG
ATOM 16 H LIG 1 107.794 108.348 108.252 1.00 0.00 LIG
ATOM 17 C LIG 1 102.764 103.949 114.759 1.00 0.00 LIG
ATOM 18 C LIG 1 103.670 104.631 115.823 1.00 0.00 LIG
ATOM 19 C LIG 1 104.234 105.992 115.334 1.00 0.00 LIG
ATOM 20 C LIG 1 105.385 105.826 114.461 1.00 0.00 LIG
ATOM 21 C LIG 1 105.699 106.664 113.456 1.00 0.00 LIG
ATOM 22 C LIG 1 106.873 106.489 112.602 1.00 0.00 LIG
ATOM 23 C LIG 1 108.158 107.088 113.236 1.00 0.00 LIG
ATOM 24 C LIG 1 107.070 104.987 112.265 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 20 18
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 24 23 21
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 6
MODEL 6
REMARK VINA RESULT: -4.758 5.561 7.506
REMARK INTER + INTRA: -8.165
REMARK INTER: -7.312
REMARK INTRA: -0.853
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 101.918 104.686 113.782 1.00 0.00 LIG
ATOM 2 C LIG 1 102.032 104.468 112.327 1.00 0.00 LIG
ATOM 3 N LIG 1 102.996 105.105 111.605 1.00 0.00 LIG
ATOM 4 H LIG 1 103.584 105.732 112.138 1.00 0.00 LIG
ATOM 5 O LIG 1 101.233 103.666 111.784 1.00 0.00 LIG
ATOM 6 C LIG 1 103.209 104.939 110.203 1.00 0.00 LIG
ATOM 7 C LIG 1 104.453 105.621 109.755 1.00 0.00 LIG
ATOM 8 C LIG 1 106.062 106.158 107.970 1.00 0.00 LIG
ATOM 9 C LIG 1 104.892 105.509 108.416 1.00 0.00 LIG
ATOM 10 C LIG 1 106.814 106.932 108.879 1.00 0.00 LIG
ATOM 11 C LIG 1 106.400 107.036 110.221 1.00 0.00 LIG
ATOM 12 C LIG 1 105.224 106.394 110.656 1.00 0.00 LIG
ATOM 13 O LIG 1 106.495 106.001 106.679 1.00 0.00 LIG
ATOM 14 C LIG 1 107.169 104.753 106.432 1.00 0.00 LIG
ATOM 15 O LIG 1 107.939 107.581 108.479 1.00 0.00 LIG
ATOM 16 H LIG 1 108.220 108.187 109.168 1.00 0.00 LIG
ATOM 17 C LIG 1 101.610 103.365 114.536 1.00 0.00 LIG
ATOM 18 C LIG 1 102.876 102.720 115.168 1.00 0.00 LIG
ATOM 19 C LIG 1 104.031 103.741 115.352 1.00 0.00 LIG
ATOM 20 C LIG 1 105.338 103.108 115.287 1.00 0.00 LIG
ATOM 21 C LIG 1 106.334 103.512 114.476 1.00 0.00 LIG
ATOM 22 C LIG 1 107.649 102.872 114.440 1.00 0.00 LIG
ATOM 23 C LIG 1 107.960 102.243 113.054 1.00 0.00 LIG
ATOM 24 C LIG 1 108.749 103.886 114.847 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 9 9 6 12
CONECT 8 13 9 10 10
CONECT 9 8 7 7
CONECT 10 8 8 15 11
CONECT 11 10 12 12
CONECT 12 7 11 11
CONECT 13 14 8
CONECT 14 13
CONECT 15 10 16
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 18 20
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 21 24
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 7
MODEL 7
REMARK VINA RESULT: -4.731 1.225 2.165
REMARK INTER + INTRA: -8.123
REMARK INTER: -7.297
REMARK INTRA: -0.826
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 104.932 110.335 114.045 1.00 0.00 LIG
ATOM 2 C LIG 1 104.637 110.158 112.610 1.00 0.00 LIG
ATOM 3 N LIG 1 105.209 109.140 111.908 1.00 0.00 LIG
ATOM 4 H LIG 1 105.844 108.560 112.437 1.00 0.00 LIG
ATOM 5 O LIG 1 103.832 110.954 112.069 1.00 0.00 LIG
ATOM 6 C LIG 1 104.965 108.864 110.528 1.00 0.00 LIG
ATOM 7 C LIG 1 105.624 107.602 110.099 1.00 0.00 LIG
ATOM 8 C LIG 1 106.892 106.327 108.415 1.00 0.00 LIG
ATOM 9 C LIG 1 106.251 107.512 108.835 1.00 0.00 LIG
ATOM 10 C LIG 1 106.904 105.206 109.272 1.00 0.00 LIG
ATOM 11 C LIG 1 106.265 105.274 110.526 1.00 0.00 LIG
ATOM 12 C LIG 1 105.638 106.465 110.942 1.00 0.00 LIG
ATOM 13 O LIG 1 107.455 106.245 107.168 1.00 0.00 LIG
ATOM 14 C LIG 1 106.499 106.169 106.095 1.00 0.00 LIG
ATOM 15 O LIG 1 107.522 104.054 108.904 1.00 0.00 LIG
ATOM 16 H LIG 1 107.066 103.673 108.150 1.00 0.00 LIG
ATOM 17 C LIG 1 104.313 111.647 114.600 1.00 0.00 LIG
ATOM 18 C LIG 1 103.117 111.392 115.559 1.00 0.00 LIG
ATOM 19 C LIG 1 101.747 111.678 114.886 1.00 0.00 LIG
ATOM 20 C LIG 1 101.664 113.034 114.367 1.00 0.00 LIG
ATOM 21 C LIG 1 101.482 113.337 113.069 1.00 0.00 LIG
ATOM 22 C LIG 1 101.382 114.709 112.571 1.00 0.00 LIG
ATOM 23 C LIG 1 99.907 115.170 112.406 1.00 0.00 LIG
ATOM 24 C LIG 1 102.162 115.674 113.502 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 9 9 6 12
CONECT 8 13 9 10 10
CONECT 9 8 7 7
CONECT 10 8 8 15 11
CONECT 11 10 12 12
CONECT 12 7 11 11
CONECT 13 14 8
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 20 18
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 21 24
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 8
MODEL 8
REMARK VINA RESULT: -4.569 7.274 9.496
REMARK INTER + INTRA: -7.871
REMARK INTER: -7.194
REMARK INTRA: -0.678
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 102.328 104.872 113.097 1.00 0.00 LIG
ATOM 2 C LIG 1 101.860 103.738 113.918 1.00 0.00 LIG
ATOM 3 N LIG 1 100.544 103.383 113.921 1.00 0.00 LIG
ATOM 4 H LIG 1 99.945 103.963 113.350 1.00 0.00 LIG
ATOM 5 O LIG 1 102.709 103.102 114.588 1.00 0.00 LIG
ATOM 6 C LIG 1 99.997 102.286 114.653 1.00 0.00 LIG
ATOM 7 C LIG 1 99.444 101.246 113.745 1.00 0.00 LIG
ATOM 8 C LIG 1 99.533 98.967 112.813 1.00 0.00 LIG
ATOM 9 C LIG 1 100.049 99.971 113.660 1.00 0.00 LIG
ATOM 10 C LIG 1 98.391 99.242 112.032 1.00 0.00 LIG
ATOM 11 C LIG 1 97.789 100.514 112.091 1.00 0.00 LIG
ATOM 12 C LIG 1 98.305 101.507 112.947 1.00 0.00 LIG
ATOM 13 O LIG 1 100.160 97.753 112.711 1.00 0.00 LIG
ATOM 14 C LIG 1 101.594 97.837 112.621 1.00 0.00 LIG
ATOM 15 O LIG 1 97.860 98.294 111.216 1.00 0.00 LIG
ATOM 16 H LIG 1 96.902 98.325 111.271 1.00 0.00 LIG
ATOM 17 C LIG 1 103.848 105.125 113.284 1.00 0.00 LIG
ATOM 18 C LIG 1 104.526 105.702 112.010 1.00 0.00 LIG
ATOM 19 C LIG 1 103.832 105.227 110.704 1.00 0.00 LIG
ATOM 20 C LIG 1 104.417 105.836 109.520 1.00 0.00 LIG
ATOM 21 C LIG 1 105.722 105.761 109.198 1.00 0.00 LIG
ATOM 22 C LIG 1 106.286 106.365 107.992 1.00 0.00 LIG
ATOM 23 C LIG 1 105.331 107.414 107.356 1.00 0.00 LIG
ATOM 24 C LIG 1 107.669 106.995 108.304 1.00 0.00 LIG
CONECT 1 17 2
CONECT 2 1 3 5 5
CONECT 3 4 2 6
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 14 8
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 18 1
CONECT 18 19 17
CONECT 19 20 18
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 24 21
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 9
MODEL 9
REMARK VINA RESULT: -4.559 2.390 4.655
REMARK INTER + INTRA: -7.857
REMARK INTER: -6.860
REMARK INTRA: -0.997
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 105.001 109.822 113.810 1.00 0.00 LIG
ATOM 2 C LIG 1 104.556 110.140 112.439 1.00 0.00 LIG
ATOM 3 N LIG 1 104.961 109.376 111.386 1.00 0.00 LIG
ATOM 4 H LIG 1 105.588 108.620 111.624 1.00 0.00 LIG
ATOM 5 O LIG 1 103.779 111.112 112.279 1.00 0.00 LIG
ATOM 6 C LIG 1 104.563 109.579 110.030 1.00 0.00 LIG
ATOM 7 C LIG 1 104.893 108.403 109.182 1.00 0.00 LIG
ATOM 8 C LIG 1 105.492 106.022 108.984 1.00 0.00 LIG
ATOM 9 C LIG 1 105.188 107.152 109.771 1.00 0.00 LIG
ATOM 10 C LIG 1 105.506 106.141 107.578 1.00 0.00 LIG
ATOM 11 C LIG 1 105.234 107.386 106.977 1.00 0.00 LIG
ATOM 12 C LIG 1 104.921 108.507 107.771 1.00 0.00 LIG
ATOM 13 O LIG 1 105.819 104.829 109.576 1.00 0.00 LIG
ATOM 14 C LIG 1 107.189 104.744 110.010 1.00 0.00 LIG
ATOM 15 O LIG 1 105.782 105.070 106.790 1.00 0.00 LIG
ATOM 16 H LIG 1 106.425 104.508 107.229 1.00 0.00 LIG
ATOM 17 C LIG 1 103.932 110.216 114.864 1.00 0.00 LIG
ATOM 18 C LIG 1 102.786 109.173 114.983 1.00 0.00 LIG
ATOM 19 C LIG 1 103.092 108.076 116.038 1.00 0.00 LIG
ATOM 20 C LIG 1 103.404 106.796 115.423 1.00 0.00 LIG
ATOM 21 C LIG 1 104.642 106.415 115.057 1.00 0.00 LIG
ATOM 22 C LIG 1 104.937 105.115 114.457 1.00 0.00 LIG
ATOM 23 C LIG 1 105.906 105.231 113.247 1.00 0.00 LIG
ATOM 24 C LIG 1 105.504 104.146 115.528 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 18 20
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 21 24
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 10
MODEL 10
REMARK VINA RESULT: -4.472 3.234 3.888
REMARK INTER + INTRA: -7.721
REMARK INTER: -7.079
REMARK INTRA: -0.642
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 104.971 110.010 113.858 1.00 0.00 LIG
ATOM 2 C LIG 1 104.527 110.208 112.464 1.00 0.00 LIG
ATOM 3 N LIG 1 104.986 109.397 111.470 1.00 0.00 LIG
ATOM 4 H LIG 1 105.650 108.694 111.765 1.00 0.00 LIG
ATOM 5 O LIG 1 103.701 111.124 112.230 1.00 0.00 LIG
ATOM 6 C LIG 1 104.595 109.485 110.100 1.00 0.00 LIG
ATOM 7 C LIG 1 105.384 108.557 109.247 1.00 0.00 LIG
ATOM 8 C LIG 1 107.316 107.057 108.952 1.00 0.00 LIG
ATOM 9 C LIG 1 106.560 107.949 109.742 1.00 0.00 LIG
ATOM 10 C LIG 1 106.891 106.767 107.638 1.00 0.00 LIG
ATOM 11 C LIG 1 105.732 107.380 107.124 1.00 0.00 LIG
ATOM 12 C LIG 1 104.978 108.261 107.923 1.00 0.00 LIG
ATOM 13 O LIG 1 108.478 106.513 109.435 1.00 0.00 LIG
ATOM 14 C LIG 1 109.422 107.483 109.924 1.00 0.00 LIG
ATOM 15 O LIG 1 107.588 105.902 106.856 1.00 0.00 LIG
ATOM 16 H LIG 1 108.310 105.524 107.362 1.00 0.00 LIG
ATOM 17 C LIG 1 104.972 111.343 114.653 1.00 0.00 LIG
ATOM 18 C LIG 1 105.623 111.208 116.059 1.00 0.00 LIG
ATOM 19 C LIG 1 107.172 111.299 116.004 1.00 0.00 LIG
ATOM 20 C LIG 1 107.659 112.602 116.430 1.00 0.00 LIG
ATOM 21 C LIG 1 107.784 113.665 115.616 1.00 0.00 LIG
ATOM 22 C LIG 1 108.258 114.973 116.070 1.00 0.00 LIG
ATOM 23 C LIG 1 109.018 114.886 117.423 1.00 0.00 LIG
ATOM 24 C LIG 1 109.143 115.630 114.979 1.00 0.00 LIG
CONECT 1 2 17
CONECT 2 3 5 5 1
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 18 20
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 24 21 23
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 11
MODEL 11
REMARK VINA RESULT: -4.402 5.150 10.508
REMARK INTER + INTRA: -7.613
REMARK INTER: -7.009
REMARK INTRA: -0.603
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 107.130 102.809 114.037 1.00 0.00 LIG
ATOM 2 C LIG 1 107.351 104.209 113.628 1.00 0.00 LIG
ATOM 3 N LIG 1 106.991 104.631 112.383 1.00 0.00 LIG
ATOM 4 H LIG 1 106.597 103.916 111.788 1.00 0.00 LIG
ATOM 5 O LIG 1 107.856 104.998 114.463 1.00 0.00 LIG
ATOM 6 C LIG 1 107.133 105.968 111.902 1.00 0.00 LIG
ATOM 7 C LIG 1 106.657 106.097 110.499 1.00 0.00 LIG
ATOM 8 C LIG 1 105.560 107.422 108.736 1.00 0.00 LIG
ATOM 9 C LIG 1 106.009 107.276 110.065 1.00 0.00 LIG
ATOM 10 C LIG 1 105.757 106.367 107.819 1.00 0.00 LIG
ATOM 11 C LIG 1 106.382 105.178 108.243 1.00 0.00 LIG
ATOM 12 C LIG 1 106.837 105.045 109.569 1.00 0.00 LIG
ATOM 13 O LIG 1 104.895 108.555 108.346 1.00 0.00 LIG
ATOM 14 C LIG 1 104.441 109.376 109.438 1.00 0.00 LIG
ATOM 15 O LIG 1 105.349 106.480 106.529 1.00 0.00 LIG
ATOM 16 H LIG 1 104.450 106.815 106.506 1.00 0.00 LIG
ATOM 17 C LIG 1 108.263 101.878 113.530 1.00 0.00 LIG
ATOM 18 C LIG 1 109.389 101.667 114.582 1.00 0.00 LIG
ATOM 19 C LIG 1 109.354 100.247 115.208 1.00 0.00 LIG
ATOM 20 C LIG 1 110.502 99.445 114.812 1.00 0.00 LIG
ATOM 21 C LIG 1 110.865 99.226 113.535 1.00 0.00 LIG
ATOM 22 C LIG 1 112.035 98.432 113.159 1.00 0.00 LIG
ATOM 23 C LIG 1 111.644 97.105 112.452 1.00 0.00 LIG
ATOM 24 C LIG 1 112.989 99.272 112.270 1.00 0.00 LIG
CONECT 1 17 2
CONECT 2 3 1 5 5
CONECT 3 4 6 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 1 18
CONECT 18 17 19
CONECT 19 18 20
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 24 23 21
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 12
MODEL 12
REMARK VINA RESULT: -4.300 7.087 10.680
REMARK INTER + INTRA: -7.453
REMARK INTER: -6.734
REMARK INTRA: -0.719
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 107.617 102.081 113.880 1.00 0.00 LIG
ATOM 2 C LIG 1 108.906 101.631 114.440 1.00 0.00 LIG
ATOM 3 N LIG 1 109.107 100.317 114.743 1.00 0.00 LIG
ATOM 4 H LIG 1 108.314 99.714 114.575 1.00 0.00 LIG
ATOM 5 O LIG 1 109.810 102.484 114.606 1.00 0.00 LIG
ATOM 6 C LIG 1 110.325 99.776 115.257 1.00 0.00 LIG
ATOM 7 C LIG 1 111.249 99.375 114.163 1.00 0.00 LIG
ATOM 8 C LIG 1 113.432 99.573 113.040 1.00 0.00 LIG
ATOM 9 C LIG 1 112.537 99.949 114.063 1.00 0.00 LIG
ATOM 10 C LIG 1 113.034 98.606 112.093 1.00 0.00 LIG
ATOM 11 C LIG 1 111.746 98.040 112.168 1.00 0.00 LIG
ATOM 12 C LIG 1 110.862 98.413 113.200 1.00 0.00 LIG
ATOM 13 O LIG 1 114.659 100.174 112.933 1.00 0.00 LIG
ATOM 14 C LIG 1 114.613 101.520 112.424 1.00 0.00 LIG
ATOM 15 O LIG 1 113.875 98.211 111.102 1.00 0.00 LIG
ATOM 16 H LIG 1 113.364 97.856 110.372 1.00 0.00 LIG
ATOM 17 C LIG 1 107.766 103.418 113.105 1.00 0.00 LIG
ATOM 18 C LIG 1 106.731 104.491 113.546 1.00 0.00 LIG
ATOM 19 C LIG 1 106.847 105.799 112.718 1.00 0.00 LIG
ATOM 20 C LIG 1 106.490 105.598 111.323 1.00 0.00 LIG
ATOM 21 C LIG 1 107.164 106.127 110.286 1.00 0.00 LIG
ATOM 22 C LIG 1 106.798 105.895 108.888 1.00 0.00 LIG
ATOM 23 C LIG 1 107.302 107.028 107.952 1.00 0.00 LIG
ATOM 24 C LIG 1 107.325 104.514 108.419 1.00 0.00 LIG
CONECT 1 17 2
CONECT 2 1 5 5 3
CONECT 3 2 4 6
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 14 8
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 18 1
CONECT 18 19 17
CONECT 19 20 18
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 24 21
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 13
MODEL 13
REMARK VINA RESULT: -4.239 5.722 7.704
REMARK INTER + INTRA: -7.359
REMARK INTER: -6.664
REMARK INTRA: -0.695
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 103.789 104.791 114.314 1.00 0.00 LIG
ATOM 2 C LIG 1 105.021 105.341 113.717 1.00 0.00 LIG
ATOM 3 N LIG 1 105.289 105.160 112.394 1.00 0.00 LIG
ATOM 4 H LIG 1 104.603 104.615 111.890 1.00 0.00 LIG
ATOM 5 O LIG 1 105.795 105.996 114.456 1.00 0.00 LIG
ATOM 6 C LIG 1 106.434 105.678 111.715 1.00 0.00 LIG
ATOM 7 C LIG 1 106.065 106.283 110.407 1.00 0.00 LIG
ATOM 8 C LIG 1 105.762 106.070 107.972 1.00 0.00 LIG
ATOM 9 C LIG 1 106.119 105.517 109.220 1.00 0.00 LIG
ATOM 10 C LIG 1 105.348 107.417 107.905 1.00 0.00 LIG
ATOM 11 C LIG 1 105.309 108.198 109.077 1.00 0.00 LIG
ATOM 12 C LIG 1 105.656 107.635 110.320 1.00 0.00 LIG
ATOM 13 O LIG 1 105.864 105.325 106.826 1.00 0.00 LIG
ATOM 14 C LIG 1 107.151 104.707 106.638 1.00 0.00 LIG
ATOM 15 O LIG 1 104.986 107.977 106.722 1.00 0.00 LIG
ATOM 16 H LIG 1 105.582 108.700 106.515 1.00 0.00 LIG
ATOM 17 C LIG 1 102.609 104.803 113.305 1.00 0.00 LIG
ATOM 18 C LIG 1 101.342 104.082 113.846 1.00 0.00 LIG
ATOM 19 C LIG 1 101.688 102.974 114.878 1.00 0.00 LIG
ATOM 20 C LIG 1 100.878 101.781 114.692 1.00 0.00 LIG
ATOM 21 C LIG 1 99.598 101.794 114.277 1.00 0.00 LIG
ATOM 22 C LIG 1 98.806 100.580 114.078 1.00 0.00 LIG
ATOM 23 C LIG 1 98.194 100.503 112.652 1.00 0.00 LIG
ATOM 24 C LIG 1 99.666 99.325 114.380 1.00 0.00 LIG
CONECT 1 17 2
CONECT 2 3 1 5 5
CONECT 3 6 4 2
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 9 9 12 6
CONECT 8 13 10 10 9
CONECT 9 8 7 7
CONECT 10 15 8 8 11
CONECT 11 10 12 12
CONECT 12 11 11 7
CONECT 13 14 8
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 18 1
CONECT 18 17 19
CONECT 19 18 20
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 21 24
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 14
MODEL 14
REMARK VINA RESULT: -4.219 3.680 8.568
REMARK INTER + INTRA: -7.328
REMARK INTER: -6.666
REMARK INTRA: -0.662
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 105.000 110.726 114.520 1.00 0.00 LIG
ATOM 2 C LIG 1 103.868 111.483 115.089 1.00 0.00 LIG
ATOM 3 N LIG 1 103.628 112.766 114.700 1.00 0.00 LIG
ATOM 4 H LIG 1 104.287 113.139 114.030 1.00 0.00 LIG
ATOM 5 O LIG 1 103.126 110.903 115.919 1.00 0.00 LIG
ATOM 6 C LIG 1 102.545 113.571 115.165 1.00 0.00 LIG
ATOM 7 C LIG 1 101.539 113.804 114.095 1.00 0.00 LIG
ATOM 8 C LIG 1 99.694 112.974 112.688 1.00 0.00 LIG
ATOM 9 C LIG 1 100.663 112.769 113.694 1.00 0.00 LIG
ATOM 10 C LIG 1 99.600 114.237 112.066 1.00 0.00 LIG
ATOM 11 C LIG 1 100.480 115.271 112.440 1.00 0.00 LIG
ATOM 12 C LIG 1 101.436 115.061 113.453 1.00 0.00 LIG
ATOM 13 O LIG 1 98.885 111.946 112.282 1.00 0.00 LIG
ATOM 14 C LIG 1 98.100 111.362 113.338 1.00 0.00 LIG
ATOM 15 O LIG 1 98.671 114.472 111.103 1.00 0.00 LIG
ATOM 16 H LIG 1 97.809 114.186 111.414 1.00 0.00 LIG
ATOM 17 C LIG 1 104.561 109.318 114.035 1.00 0.00 LIG
ATOM 18 C LIG 1 105.120 108.961 112.629 1.00 0.00 LIG
ATOM 19 C LIG 1 105.875 107.605 112.620 1.00 0.00 LIG
ATOM 20 C LIG 1 105.826 106.960 111.317 1.00 0.00 LIG
ATOM 21 C LIG 1 105.623 107.612 110.158 1.00 0.00 LIG
ATOM 22 C LIG 1 105.597 106.946 108.856 1.00 0.00 LIG
ATOM 23 C LIG 1 105.257 107.926 107.699 1.00 0.00 LIG
ATOM 24 C LIG 1 106.947 106.228 108.594 1.00 0.00 LIG
CONECT 1 17 2
CONECT 2 1 3 5 5
CONECT 3 4 2 6
CONECT 4 3
CONECT 5 2 2
CONECT 6 7 3
CONECT 7 12 12 9 6
CONECT 8 10 13 9 9
CONECT 9 8 8 7
CONECT 10 15 11 11 8
CONECT 11 10 10 12
CONECT 12 11 7 7
CONECT 13 8 14
CONECT 14 13
CONECT 15 16 10
CONECT 16 15
CONECT 17 18 1
CONECT 18 19 17
CONECT 19 20 18
CONECT 20 21 21 19
CONECT 21 22 20 20
CONECT 22 23 24 21
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 15
MODEL 15
REMARK VINA RESULT: -4.201 6.357 9.329
REMARK INTER + INTRA: -7.299
REMARK INTER: -6.373
REMARK INTRA: -0.925
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 108.220 102.852 109.609 1.00 0.00 LIG
ATOM 2 C LIG 1 108.372 102.206 110.927 1.00 0.00 LIG
ATOM 3 N LIG 1 107.753 102.722 112.026 1.00 0.00 LIG
ATOM 4 H LIG 1 107.223 103.566 111.860 1.00 0.00 LIG
ATOM 5 O LIG 1 109.064 101.161 110.999 1.00 0.00 LIG
ATOM 6 C LIG 1 107.810 102.155 113.335 1.00 0.00 LIG
ATOM 7 C LIG 1 107.507 103.169 114.382 1.00 0.00 LIG
ATOM 8 C LIG 1 108.106 104.300 116.486 1.00 0.00 LIG
ATOM 9 C LIG 1 108.369 103.337 115.490 1.00 0.00 LIG
ATOM 10 C LIG 1 106.956 105.111 116.378 1.00 0.00 LIG
ATOM 11 C LIG 1 106.077 104.940 115.291 1.00 0.00 LIG
ATOM 12 C LIG 1 106.353 103.984 114.295 1.00 0.00 LIG
ATOM 13 O LIG 1 108.929 104.418 117.576 1.00 0.00 LIG
ATOM 14 C LIG 1 110.153 105.129 117.315 1.00 0.00 LIG
ATOM 15 O LIG 1 106.679 106.056 117.313 1.00 0.00 LIG
ATOM 16 H LIG 1 105.728 106.168 117.383 1.00 0.00 LIG
ATOM 17 C LIG 1 107.030 103.848 109.594 1.00 0.00 LIG
ATOM 18 C LIG 1 107.275 105.070 108.665 1.00 0.00 LIG
ATOM 19 C LIG 1 105.987 105.906 108.434 1.00 0.00 LIG
ATOM 20 C LIG 1 104.792 105.201 108.871 1.00 0.00 LIG
ATOM 21 C LIG 1 103.890 105.706 109.733 1.00 0.00 LIG
ATOM 22 C LIG 1 102.684 104.987 110.144 1.00 0.00 LIG
ATOM 23 C LIG 1 102.519 103.636 109.395 1.00 0.00 LIG
ATOM 24 C LIG 1 102.686 104.772 111.680 1.00 0.00 LIG
CONECT 1 17 2
CONECT 2 1 5 5 3
CONECT 3 2 4 6
CONECT 4 3
CONECT 5 2 2
CONECT 6 3 7
CONECT 7 6 12 12 9
CONECT 8 9 9 10 13
CONECT 9 7 8 8
CONECT 10 11 11 8 15
CONECT 11 12 10 10
CONECT 12 7 7 11
CONECT 13 8 14
CONECT 14 13
CONECT 15 10 16
CONECT 16 15
CONECT 17 18 1
CONECT 18 19 17
CONECT 19 18 20
CONECT 20 19 21 21
CONECT 21 20 20 22
CONECT 22 23 21 24
CONECT 23 22
CONECT 24 22
MASTER 0 0 0 0 0 0 0 0 24 0 24 0
ENDMDL
MODEL 16
MODEL 16
REMARK VINA RESULT: -4.131 5.917 7.633
REMARK INTER + INTRA: -7.190
REMARK INTER: -6.277
REMARK INTRA: -0.913
REMARK UNBOUND: -0.765
REMARK SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
REMARK SMILES IDX 10 1 8 2 7 3 9 5 6 6 5 7 3 8 4 9 21 10 20 11 19 12 2 13 1 14
REMARK SMILES IDX 22 15 11 17 12 18 13 19 14 20 15 21 16 22 17 23 18 24
REMARK H PARENT 7 4 22 16
REMARK Flexibility Score: inf
COMPND vina_dock.pdbqt
AUTHOR GENERATED BY OPEN BABEL 3.1.1
ATOM 1 C LIG 1 106.692 104.069 113.960 1.00 0.00 LIG
ATOM 2 C LIG 1 106.789 105.406 113.343 1.00 0.00 LIG
ATOM 3 N LIG 1 107.510 105.589 112.201 1.00 0.00 LIG
ATOM 4 H LIG 1 107.970 104.761 111.849 1.00 0.00 LIG
ATOM 5 O LIG 1 106.173 106.355 113.885 1.00 0.00 LIG
ATOM 6 C LIG 1 107.640 106.832 111.509 1.00 0.00 LIG
ATOM 7 C LIG 1 107.241 106.706 110.082 1.00 0.00 LIG
ATOM 8 C LIG 1 105.645 105.922 108.378 1.00 0.00 LIG
ATOM 9 C LIG 1 106.046 106.041 109.725 1.00 0.00 LIG
ATOM 10 C LIG 1 106.456 106.472 107.363 1.00 0.00 LIG
ATOM 11 C LIG 1 107.660 107.119 107.702 1.00 0.00 LIG
ATOM 12 C LIG 1 108.047 107.244 109.050 1.00 0.00 LIG
ATOM 13 O LIG 1 104.505 105.234 108.049 1.00 0.00 LIG
ATOM 14 C LIG 1 103.725 104.812 109.182 1.00 0.00 LIG
ATOM 15 O LIG 1 106.093 106.386 106.057 1.00 0.00 LIG
ATOM 16 H LIG 1 106.690 106.916 105.524 1.00 0.00 LIG
ATOM 17 C LIG 1 107.684 103.066 113.313 1.00 0.00 LIG
ATOM 18 C LIG 1 108.070 101.898 114.263 1.00 0.00 LIG
ATOM 19 C LIG 1 109.386 102.177 115.039 1.00 0.00 LIG
ATOM 20 C LIG 1 109.688 103.598 115.111 1.00 0.00 LIG
ATOM 21 C LIG 1 109.708 104.309 116.253 1.00 0.00 LIG
ATOM 22 C LIG 1 110.033 105.734 116.306 1.00 0.00 LIG
ATOM 23 C LIG 1 110.870 106.193 115.080 1.00 0.00 LIG
ATOM 24 C LIG 1 108.736 106.575 116.436 1.00 0.00 LIG
CONECT 1 17 2
CONECT 2 3 5 5 1