psa SMARTS description 23.79 [N+0;H0;D1;v3] N# 23.85 [N+0;H1;D1;v3] [NH]= 26.02 [N+0;H2;D1;v3] [NH2]- 25.59 [N+1;H2;D1;v4] [NH2+]= 27.64 [N+1;H3;D1;v4] [NH3+]- 12.36 [N+0;H0;D2;v3] =N- 13.6 [N+0;H0;D2;v5] =N# 12.03 [N+0;H1;D2;v3;!r3] -[NH]- not in 3-ring 21.94 [N+0;H1;D2;v3;r3] -[NH]- in 3-ring 4.36 [N+1;H0;D2;v4] -[N+]# 13.97 [N+1;H1;D2;v4] -[NH+]= 16.61 [N+1;H2;D2;v4] -[NH2+]- 12.89 [n+0;H0;D2;v3] :[n]: 15.79 [n+0;H1;D2;v3] :[nH]: 3.24 [N+0;H0;D3;v3;!r3] -N(-)- 3.01 [N+0;H0;D3;v3;r3] -N(-)- in 3-ring 11.68 [N+0;H0;D3;v5] -N(=)= 3.01 [N+1;H0;D3;v4] =[N+](-)- 4.44 [N+1;H1;D3;v4] -[NH+](-)- 0 [N+1;H0;D4;v4] -[N+](-)(-)- 17.07 [O+0;H0;D1;v2] O= 23.06 [O-1;H0;D1;v1] [O-]- 9.23 [O+0;H0;D2;!r3;v2] -O- not in 3-ring 12.53 [O+0;H0;D2;r3;v2] -O- in 3-ring 13.14 [o+0;H0;D2;v2] :o: 14.14 [n+1;H1;D2;v4] :[nH+]: 20.23 [O+0;H1;D1] [OH]- 4.93 [n+0;H0;D3;$(n-*)] -[n](:): 4.41 [n+0;H0;D3;$(n(:*)(:*):*)] :[n](:): 4.10 [n+1;H0;D3;v4;$(n(:*)(:*):*)] :[n+](:): 3.88 [n+1;H0;D3;v4;$(n-*)] -[n+](:): 8.39 [n+0;H0;D3;v5;$(n=*)] =[n](:): 11.3 [#8+1;H0;D2] 28.5 - 2*8.6; non-standard valency 12.8 [#8+1;H1;D2] 28.5 - 2*8.6 + 1.5; non-standard valency 11.3 [#8;H0;D2;v4] 28.5 - 2*8.6; non-standard valency 2.7 [#8;H0;D3;v4] 28.5 - 3 *8.6; non-standard valency 2.7 [#8+1;H0;D3;v3] 28.5 - 3*8.6; non-standard valency 7.4 [NH+0;v5;D3] =N(-)-; 30.5 - 8.2*3 + 1.5; non-standard valency 14.10 [#7;v2;D2] 30.5 - 2*8.2; -[N]-; non-standard valency 15.6 [NH+0;v5;D2] 30.5 - 2*8.2 + 1.5; -N#, =N=; non-standard valency 35.00 [NH3] 30.5 + 3*1.5 non-standard valency? 2.68 O=[N+][O-] 17.07 - 23.06 - 3.01 + 11.68; (O=) - ([O-])- - (-N(-)-) + (N(=)=) ; fix to make charge-separated spelling work 33.03 N=[N+]=[N-] 23.79 + 13.6 - 4.36; (N#) + (=N#) - (-[N+]#); fix to make charged-separated spelling work