Table 2

Three-dimensional coordinates of catalyst pharmacophore features for model 1

CoordinatesPharmacophore Features
HBAHBA VectorHBDHBD VectorHH
X−3.78−5.260.83−1.51−3.71.7
Y−2.33−1.38−0.2−1.71−0.36−2.52
Z1.373.823.895.00−1.621.18

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