#---------------------------------------------- LigandID MOL3 # 43 total matches found # Counter= 000028 ProteinConformation= False Bump= -28.480 ConstraintScore= 0 Comboscore= 0.383 Colorscore= -8.096 Scaledcolor= 0.137 PK= 5.400 Quality= 1.140 Pmf= -37.490 Pmf_rb= -25.490 Smog= -75.060 Smog_h= -3.570 Chemscore= -14.650 DockNrg= -23.680 Autodock= -16.010 Surflex= -120.019 MMFF94SinglePt= NaN RMSD= -1.000 MMFF94= -19.142 OptConstraintScore= 5.0 Colorscore= -2.576 Scaledcolor= 0.044 Bump= -26.428 PK= 5.400 Quality= 1.140 Pmf= -37.490 Pmf_rb= -25.490 Smog= -75.060 Smog_h= -75.060 Chemscore= -14.650 DockNrg= -23.680 Autodock= -16.010 Surflex= -120.019 MMFF94SinglePt= NaN OptRMSD= -1.000 Fingerprint= 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Counter= 000032 ProteinConformation= False Bump= -20.013 ConstraintScore= 0 Comboscore= 0.376 Colorscore= -7.385 Scaledcolor= 0.125 PK= 1.700 Quality= -0.630 Pmf= -20.510 Pmf_rb= -8.510 Smog= -125.360 Smog_h= -5.970 Chemscore= -19.530 DockNrg= -31.220 Autodock= 49.780 Surflex= -101.330 MMFF94SinglePt= NaN RMSD= -1.000 MMFF94= 399.619 OptConstraintScore= 4.0 Colorscore= -4.922 Scaledcolor= 0.083 Bump= -33.864 PK= 1.700 Quality= -0.630 Pmf= -20.510 Pmf_rb= -8.510 Smog= -125.360 Smog_h= -125.360 Chemscore= -19.530 DockNrg= -31.220 Autodock= 49.780 Surflex= -101.330 MMFF94SinglePt= NaN OptRMSD= -1.000 Fingerprint= 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Counter= 000030 ProteinConformation= False Bump= -12.082 ConstraintScore= 0 Comboscore= 0.383 Colorscore= -7.894 Scaledcolor= 0.134 PK= 1.940 Quality= -0.490 Pmf= -23.590 Pmf_rb= -11.590 Smog= -120.430 Smog_h= -5.730 Chemscore= -19.160 DockNrg= -25.510 Autodock= 50.370 Surflex= -119.229 MMFF94SinglePt= NaN RMSD= -1.000 MMFF94= 394.761 OptConstraintScore= 3.0 Colorscore= -5.301 Scaledcolor= 0.090 Bump= -32.033 PK= 1.940 Quality= -0.490 Pmf= -23.590 Pmf_rb= -11.590 Smog= -120.430 Smog_h= -120.430 Chemscore= -19.160 DockNrg= -25.510 Autodock= 50.370 Surflex= -119.229 MMFF94SinglePt= NaN OptRMSD= -1.000 Fingerprint= 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Counter= 000029 ProteinConformation= False Bump= -12.585 ConstraintScore= 0 Comboscore= 0.393 Colorscore= -7.332 Scaledcolor= 0.124 PK= 1.890 Quality= -0.570 Pmf= -22.990 Pmf_rb= -10.990 Smog= -121.150 Smog_h= -5.770 Chemscore= -19.710 DockNrg= -31.680 Autodock= 49.660 Surflex= -115.654 MMFF94SinglePt= NaN RMSD= -1.000 MMFF94= 399.511 OptConstraintScore= 3.0 Colorscore= -4.939 Scaledcolor= 0.084 Bump= -34.327 PK= 1.890 Quality= -0.570 Pmf= -22.990 Pmf_rb= -10.990 Smog= -121.150 Smog_h= -121.150 Chemscore= -19.710 DockNrg= -31.680 Autodock= 49.660 Surflex= -115.654 MMFF94SinglePt= NaN OptRMSD= -1.000 Fingerprint= 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MMFF94SinglePt= NaN #---------------------------------------------- BestMMFF94Poise= 39 #----------------------------------------------