Table 4.
Compound | Pose N_1 1 | Pose N_1 2 | Pose N_1 3 | Pose N_2 | Pose S_1 | Pose S_2 |
---|---|---|---|---|---|---|
TH1 | 0.0042 | 0.24 | 0.74 | 0.014 | —∗ | —∗ |
TH2 | 0.17 | 0.23 | 0.054 | 0.54 | —∗ | —∗ |
TH3 | 0† | 0.0025 | 0.011 | 0.98 | —∗ | —∗ |
TH4 | 0.97 | 0.0067 | 0.025 | —∗ | —∗ | —∗ |
TH5 | 0.17 | 0.80 | 0.035 | —∗ | —∗ | —∗ |
TH6 | 0.0085 | 0.91 | 0.047 | —∗ | 0.034 | —∗ |
TH7 | 0.017 | 0† | 0.0040 | —∗ | —∗ | 0.94 |
TH8 | 0.0087 | 0.60 | 0.041 | 0.34 | 0.0098 | —∗ |
TH9 | 0.11 | 0.54 | 0.35 | —∗ | —∗ | —∗ |
TH10 | 0† | 0.95 | 0.0010 | —∗ | 0.048 | —∗ |
TH11 | 0.57 | 0.022 | 0.41 | —∗ | —∗ | —∗ |
TH12 | 0.41 | 0.026 | 0.56 | —∗ | —∗ | 0.0059 |
Conformation is not included in the energy calculation.
Relative weight <0.001.