16
name val.n type np charge -0.463
name val.hn type hd charge 0.252
name val.ca type c3 charge 0.035
name val.ha type h charge 0.048
name val.c type c2 charge 0.616
name val.o type o2 charge -0.504
name val.cb type c3 charge -0.012
name val.hb type h charge 0.024
name val.cg1 type c3 charge -0.091
name val.cg2 type c3 charge -0.091
name val.hg11 type h charge 0.031
name val.hg12 type h charge 0.031
name val.hg13 type h charge 0.031
name val.hg21 type h charge 0.031
name val.hg22 type h charge 0.031
name val.hg23 type h charge 0.031
15
val.n val.hn 1
val.n val.ca 1
val.ca val.c 1
val.ca val.cb 1
val.ca val.ha 1
val.c val.o 2
val.cb val.cg1 1
val.cb val.cg2 1
val.cb val.hb 1
val.cg1 val.hg11 1
val.cg1 val.hg12 1
val.cg1 val.hg13 1
val.cg2 val.hg21 1
val.cg2 val.hg22 1
val.cg2 val.hg23 1
0
2
val.n val.cb val.c val.ca  4 .494427
val.n val.cb val.c val.ha  4  1.606971
0

