Table 4

Three-dimensional coordinates of catalyst pharmacophore features for model 2

CoordinatesPharmacophore Features
HBAHBA VectorHBD1HBD1 VectorHBD2HBD2 VectorH
X−1.18−2.411.49−0.230.422.63−3.42
Y0.481.401.03−0.79−1.98−3.651.88
Z−1.66−4.252.364.01−0.01−1.15−0.26

HBA = hydrogen bond acceptor; HBD = hydrogen bond donor; H = hydrophobe.