XLOGP3-AA of MOL opt.xyz: -7.89 -------------------------------------------------- + Contribution from Each Atom: 1 O.3: 0.047 2 O.3: 0.047 3 O.3.h: -0.474 4 O.3: 0.047 5 O.3: 0.047 6 O.3.h: -0.474 7 O.3.h: -0.474 8 O.3.h: -0.474 9 O.3.h: -0.474 10 O.3.h: -0.474 11 O.2.(=C): 0.641 12 O.3.h: -0.474 13 O.3.h: -0.474 14 N.am.h: -0.272 15 N.3.2h: -0.730 16 N.3.2h: -0.730 17 N.3.2h: -0.730 18 N.3.2h: -0.730 19 C.3.h.X: -0.144 20 C.3.h.X: -0.144 21 C.3.h.X: -0.144 22 C.3.h.X: -0.144 23 C.3.h.X: -0.144 24 C.3.2h: 0.357 25 C.3.h.X: -0.144 26 C.3.h.X: -0.144 27 C.3.h.X: -0.144 28 C.3.h.X: -0.144 29 C.3.h.X: -0.144 30 C.3.h.X: -0.144 31 C.3.h.X: -0.144 32 C.3.h.X: -0.144 33 C.3.h.X: -0.144 34 C.3.h.X: -0.144 35 C.2.(=X).X: -0.760 36 C.3.2h.X: -0.097 37 C.3.2h.X: -0.097 38 C.3.h.X.pi: -0.342 39 C.3.2h: 0.357 40 C.3.2h.X: -0.097 + Contribution from 'Hydrogen Bond' Correction: 1.103