XLOGP3-AA of MOL opt.xyz: 1.32 -------------------------------------------------- + Contribution from Each Atom: 1 O.3: 0.047 2 O.3: 0.047 3 O.3.h: -0.474 4 O.3.h: -0.474 5 O.3.h.pi: -0.007 6 O.3.h.pi: -0.007 7 O.2.(=C): 0.641 8 O.2.(=C): 0.641 9 O.2.(=C): 0.641 10 O.3.pi: 0.303 11 N.3.2h: -0.730 12 C.3.h.X.pi: -0.342 13 C.3.X.pi: -0.633 14 C.3.2h: 0.357 15 C.3.2h.pi: 0.295 16 C.ar: 0.172 17 C.ar: 0.172 18 C.3.h.X: -0.144 19 C.3.2h: 0.357 20 C.3.h.X: -0.144 21 C.3.h.X: -0.144 22 C.3.h.X: -0.144 23 C.ar.(-X): -0.028 24 C.2.(=X): -0.524 25 C.ar.(-X): -0.028 26 C.ar.(-X): -0.028 27 C.ar.(-X): -0.028 28 C.3.3h: 0.480 29 C.3.3h.X.pi: -0.085 30 C.2.(=X).ring: -0.433 31 C.2.(=X).ring: -0.433 32 C.ar.(-X): -0.028 33 C.ar.(-X): -0.028 34 C.ar.(-X): -0.028 35 C.ar.h: 0.320 36 C.ar.h: 0.320 37 C.ar.h: 0.320 38 C.3.3h.X: 0.016 + Contribution from 'Hydrogen Bond' Correction: 1.103