gaussTorsionPreferences_v4_macrocycles.h

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//
//  Copyright (C) 2026 ETH Zurich and other RDKit contributors
//  Author: Niels Maeder
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <string>
#include <vector>
#include <numbers>
 
using GaussianTorsionAngleRaw =
    std::vector<std::tuple<std::string, std::vector<double>,
                           std::vector<double>, std::vector<double>>>;
 
 
namespace GaussTorsions{
namespace V4{
constexpr double PI = std::numbers::pi;
const GaussianTorsionAngleRaw MacroCycles{
// Experimental Ring amide bond patterns
{"[C:1][C;r{9-}:2](=O)@;-[NX3H0;r:3][CX4H1:4]", {1.0, 0.5}, {PI, PI*2}, {0.3, 0.3}},
{"[C:1][C;r{9-}:2](=O)@;-[NX3H1;r:3][CX4H1:4]", {1.0, 0.5}, {PI, PI*2}, {0.3, 0.3}},
{"[C:1][C;r{9-}:2](=O)@;-[NX3H0;r:3][CX4H2:4]", {1.0, 0.5}, {PI, PI*2}, {0.3, 0.3}},
// ---------- adapted chain torsions for macrocycle rings
{"[CX3H2:1]=[CX3;r{9-}:2]@;-[CX3;r{9-}:3]=[C:4]", {0.149, 0.782}, {1.113, 3.142}, {0.624, 0.225}},
{"[O:1]=[CX3;r{9-}:2](O)@;-[CX3;r{9-}:3]([$([NH1,NH2,CH2])])=[O:4]", {0.527, 0.158}, {3.142, 6.283}, {0.412, 0.393}},
{"[O:1]=[CX3;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.233, 0.511, 0.039}, {1.771, 3.142, 6.283}, {0.65, 0.22, 0.347}},
{"[CX3R:1]=[CX3R;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3:4]", {0.144, 0.691, 0.078}, {1.025, 3.142, 6.283}, {0.67, 0.22, 0.193}},
{"[CX3H0:1]=[CX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3H0:4]", {0.338, 0.12, 0.198, 0.023}, {1.195, 2.22, 3.142, 6.283}, {0.387, 0.796, 0.26, 0.28}},
{"[CX3H0:1]=[CX3H0;r{9-}:2]@;-[CX3H0;r{9-}:3]=[CX3:4]", {0.417, 0.066}, {1.288, 3.142}, {0.541, 0.741}},
{"[CX3H0:1]=[CX3;r{9-}:2]@;-[CX3H0;r{9-}:3]=[CX3:4]", {0.139, 0.612, 0.112}, {1.02, 3.142, 6.283}, {0.322, 0.261, 0.376}},
{"[CX3H0:1]=[CX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3:4]", {0.929}, {3.142}, {0.279}},
{"[CX3:1]=[CX3;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3:4]", {0.025, 1.366, 0.01}, {1.22, 3.142, 6.283}, {0.897, 0.186, 0.1}},
{"[*^2:1]~[C^2;r{9-}:2]([!H])@;-[C^2;r{9-}:3]~[*^2:4]", {0.073, 0.409, 0.423}, {1.65, 3.142, 6.283}, {0.9, 0.245, 0.251}},
{"[*^2:1]~[C^2;r{9-}:2]@;-[C^2;r{9-}:3]~[*^2:4]", {0.386, 0.391}, {3.142, 6.283}, {0.289, 0.306}},
{"[OX2:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][Nr:4]", {0.844, 0.271}, {1.124, 3.142}, {0.247, 0.255}},
{"[OX2:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][N:4]", {0.915, 0.176}, {1.125, 3.142}, {0.255, 0.241}},
{"[OX2:1][CX4;r{9-}:2]@;-[CX4;r{9-}:3][N:4]", {0.762, 0.224}, {1.091, 3.142}, {0.283, 0.271}},
{"[OX2:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][OX2:4]", {1.222, 0.185}, {1.194, 3.142}, {0.196, 0.19}},
{"[OX2:1][CX4;r{9-}:2]@;-[CX4;r{9-}:3][OX2:4]", {0.92, 0.289}, {1.109, 3.142}, {0.228, 0.227}},
{"[!#1:1][CX4r;r{9-}:2]@;-[CX4r;r{9-}:3][!#1:4]", {0.536, 0.299}, {1.115, 3.142}, {0.314, 0.313}},
{"[!#1:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]", {0.232, 1.197}, {1.165, 3.142}, {0.229, 0.185}},
{"[!#1:1][CX4;r{9-}:2]@;-[CX4;r{9-}:3][!#1:4]", {0.644, 0.38}, {1.098, 3.142}, {0.259, 0.278}},
{"[O:1]=[CX3;r{9-}:2]([NH1])@;-[CH2;r{9-}:3][CX3:4]=O", {0.279, 0.052}, {1.484, 3.142}, {0.968, 0.198}},
{"[O:1]=[CX3;r{9-}:2]([NH1])@;-[CH2;r{9-}:3][C:4]", {0.242, 0.211}, {1.088, 6.283}, {0.425, 0.791}},
{"[$([CX3]([C])([H])):1]=[CX3;r{9-}:2]([C])@;-[CH2;r{9-}:3][C:4]", {0.443, 0.372}, {1.915, 6.283}, {0.374, 0.279}},
{"[$([CX3]([C])([H])):1]=[CX3;r{9-}:2]([H])@;-[CH1;r{9-}:3](C)[C:4]", {0.784, 0.024}, {2.084, 6.283}, {0.339, 0.407}},
{"[$([CX3]([C])([H])):1]=[CX3;r{9-}:2]([H])@;-[CH2;r{9-}:3][C:4]", {0.738, 0.054, 0.101}, {2.159, 3.142, 6.283}, {0.31, 0.454, 0.219}},
{"[N:1][C;r{9-}:2](=O)@;-[CX4H2;r{9-}:3][CX4H2:4]", {0.075, 0.489}, {1.601, 3.142}, {0.5, 0.55}},
{"N[C;r{9-}:2](=[O:1])@;-[CH2;r{9-}:3][N:4]", {0.193, 0.322}, {3.142, 6.283}, {0.536, 0.521}},
{"[O:1]=[C;r{9-}:2]([O-])@;-[CX4H1;r{9-}:3][H:4]", {0.185, 0.347}, {0.84, 2.353}, {0.611, 0.487}},
{"[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][OX2:4]", {0.408, 0.038, 0.346}, {2.132, 3.142, 6.283}, {0.449, 0.262, 0.224}},
{"[CX3:1]=[CX3;r{9-}:2]@;-[CH1;r{9-}:3](C)[C:4]", {0.519, 0.063}, {2.062, 6.283}, {0.406, 0.991}},
{"[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][C:4]", {0.542, 0.048}, {1.994, 6.283}, {0.489, 0.251}},
{"[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][c:4]", {0.555, 0.124}, {2.093, 6.283}, {0.412, 0.263}},
{"[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][!#1:4]", {0.569, 0.234}, {2.121, 6.283}, {0.378, 0.234}},
{"[O:1]=[CX3;r{9-}:2]@;-[CX4r3;r{9-}:3]!@;-[!#1:4]", {0.192, 0.31, 0.084}, {1.968, 3.142, 6.283}, {0.631, 0.371, 0.525}},
{"[O:1]=[CX3;r{9-}:2]@;-[CX4H1r3;r{9-}:3][H:4]", {0.413, 0.028}, {3.142, 6.283}, {0.564, 0.946}},
{"[OX2:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]([$([NX3H1,NX3H2])])=[O:4]", {0.743, 0.113}, {3.142, 6.283}, {0.294, 0.415}},
{"[OH1:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.142, 0.427}, {3.142, 6.283}, {0.668, 0.398}},
{"[NH1:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.341, 0.179}, {2.653, 6.283}, {0.394, 0.786}},
{"[O:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.122, 0.342}, {3.142, 6.283}, {0.98, 0.461}},
{"[N:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.092, 0.228}, {3.142, 6.283}, {1.125, 0.774}},
{"[C:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.448}, {6.283}, {0.472}},
{"[c:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.117, 0.036, 0.351}, {1.579, 3.142, 6.283}, {0.696, 0.548, 0.515}},
{"[!#1:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.12, 0.052, 0.543}, {1.52, 3.142, 6.283}, {0.5, 0.37, 0.4}},
{"[c:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.363, 0.04, 0.07}, {1.76, 3.142, 6.283}, {0.537, 0.665, 0.861}},
{"[C:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.179, 0.123}, {2.131, 6.283}, {0.622, 1.4}},
{"[!#1:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.15, 0.246, 0.053, 0.105}, {1.019, 2.053, 3.142, 6.283}, {0.976, 0.315, 0.616, 0.249}},
{"[c:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][C:4]", {0.493, 0.077, 0.098}, {1.265, 2.265, 3.142}, {0.428, 0.262, 0.486}},
{"[C:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][c:4]", {0.535, 0.093}, {1.377, 3.142}, {0.424, 0.466}},
{"[c:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][c:4]", {0.48, 0.114}, {1.261, 3.142}, {0.462, 0.505}},
{"[C:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][C:4]", {0.449, 0.159}, {1.223, 3.142}, {0.459, 0.356}},
{"[!#1:1][CX4;r{9-}:2]@;-[CX3H0;r{9-}:3][!#1:4]", {0.398, 0.148}, {1.197, 3.142}, {0.528, 0.377}},
{"[$([cH0]([$([NX3H2]),$([NX3H1])])):1][c;r{9-}:2]@;-[c;r{9-}:3][nX2:4]", {0.118, 0.822}, {3.142, 6.283}, {0.201, 0.255}},
{"[nH0:1][cr6;r{9-}:2]([nH0])@;-[cr6;r{9-}:3]([nH0])[nH0:4]", {0.152, 0.532}, {3.142, 6.283}, {0.553, 0.348}},
{"[nH0r6:1][cr6;r{9-}:2]([nH0r6])@;-[cr6;r{9-}:3]([cH1r6])[nH0r6:4]", {0.312, 0.288}, {3.142, 6.283}, {0.539, 0.396}},
{"[nH0r6:1][cr6;r{9-}:2]([nH0r6])@;-[cr6;r{9-}:3]([cH1r6])[cH1r6:4]", {0.512, 0.359}, {3.142, 6.283}, {0.308, 0.294}},
{"[c:1][c;r{9-}:2]@;-[c;r{9-}:3][$(c!@;-c):4]", {0.268, 0.269}, {1.033, 2.249}, {0.571, 0.474}},
{"[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3]([cH0:4])[cH0]", {0.625}, {1.542}, {0.453}},
{"[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3]([cH0:4])[cH1]", {0.575}, {1.572}, {0.497}},
{"[cH0:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH0:4])[cH1]", {0.385, 0.017}, {1.342, 3.142}, {0.714, 0.16}},
{"[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3]([cH1:4])[cH1]", {0.423, 0.321}, {1.197, 2.029}, {0.415, 0.331}},
{"[cH0:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH1:4])[cH1]", {0.455, 0.433}, {0.945, 2.329}, {0.313, 0.299}},
{"[cH1:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH1:4])[cH1]", {0.605, 0.305, 0.111, 0.178}, {0.558, 2.581, 3.142, 6.283}, {0.241, 0.257, 0.186, 0.208}},
{"[nX2H0:1][c;r{9-}:2]@;-[c;r{9-}:3][nX3H1:4]", {0.197, 0.776}, {3.142, 6.283}, {0.282, 0.248}},
{"[nX2H0:1][c;r{9-}:2]([!nX2H0])@;-[c;r{9-}:3]([!nX2H0])[nX2H0:4]", {0.874}, {3.142}, {0.303}},
{"[nX2H0:1][$(c([nX2H0])(a(a)(a))!@;-c([nX2H0])[nX2H0]);r{9-}:2]@;-[c;r{9-}:3]([$([nX2H0]([c][nX2H0]))])[nX2H0:4]", {0.352, 0.32}, {3.142, 6.283}, {0.301, 0.464}},
{"[nX2H0:1][$(c([nX2H0])(a(a)(a))!@;-c[nX2H0]);r{9-}:2]@;-[c;r{9-}:3][nX2H0:4]", {0.043, 0.555, 0.263}, {0.921, 2.465, 3.142}, {0.646, 0.336, 0.255}},
{"[nX2H0:1][cr6;r{9-}:2]([cH0])@;-[cr6;r{9-}:3]([cH0])[nX2H0:4]", {0.379}, {2.113}, {0.699}},
{"[c:1][c;r{9-}:2]@;-[c;r{9-}:3][s,o,nX3H1:4]", {0.288, 0.432}, {3.142, 6.283}, {0.357, 0.284}},
{"[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3][nX2H0:4]", {0.384, 0.033, 0.01}, {1.527, 3.142, 6.283}, {0.649, 0.229, 2.652}},
{"[cH0:1][c;r{9-}:2]@;-[c;r{9-}:3]([cH0])[nX2H0:4]", {0.138, 0.301, 0.206}, {1.253, 2.202, 6.283}, {0.88, 0.269, 0.375}},
{"[c:1][c;r{9-}:2]@;-[c;r{9-}:3]([cH0])[nX2H0:4]", {0.341, 0.312, 0.085, 0.108}, {0.679, 2.434, 3.142, 6.283}, {0.337, 0.357, 0.283, 0.262}},
{"[c:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3][nX2H0:4]", {0.228, 0.179, 0.145}, {0.832, 3.142, 6.283}, {0.409, 0.703, 0.347}},
{"[cH1:1][c;r{9-}:2]@;-[c;r{9-}:3]([cH1])[nX2H0:4]", {0.188, 0.649}, {3.142, 6.283}, {0.425, 0.296}},
{"[c:1][cr5;r{9-}:2]@;-[cr5;r{9-}:3][c:4]", {0.226, 0.215, 0.071, 0.134}, {1.026, 2.465, 3.142, 6.283}, {0.556, 0.534, 0.141, 0.232}},
{"[c:1][cr6;r{9-}:2]@;-[cr5;r{9-}:3][c:4]", {0.316, 0.311, 0.025, 0.029}, {0.896, 2.26, 3.142, 6.283}, {0.439, 0.423, 0.185, 0.21}},
{"[c:1][cr6;r{9-}:2]@;-[cr6;r{9-}:3][cH0:4]", {0.287, 0.294}, {1.073, 2.067}, {0.475, 0.515}},
{"[c:1][cr6;r{9-}:2]@;-[cr6;r{9-}:3][c:4]", {0.255, 0.281, 0.089, 0.078}, {0.669, 2.51, 3.142, 6.283}, {0.455, 0.438, 0.204, 0.253}},
{"[c:1][c;r{9-}:2]@;-[c;r{9-}:3][c:4]", {0.122, 0.13}, {3.142, 6.283}, {1.149, 1.091}},
{"[nX2r6:1][cH0r6;r{9-}:2]([cH1r6])@;-[CX4H2;r{9-}:3][O!H:4]", {0.094, 0.456, 0.092}, {1.426, 3.142, 6.283}, {0.682, 0.387, 0.281}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][a:4]", {0.541, 0.164}, {1.142, 3.142}, {0.34, 0.456}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][N,O,S:4]", {0.342, 0.315}, {0.918, 3.142}, {0.493, 0.293}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX3:4]", {0.592, 0.103}, {0.99, 3.142}, {0.368, 0.473}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX4:4]", {0.703, 0.057, 0.37, 0.026}, {1.094, 2.17, 3.142, 6.283}, {0.206, 0.764, 0.192, 0.716}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][*:4]", {0.427, 0.246}, {1.127, 3.142}, {0.391, 0.314}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][a:4]", {0.428, 0.14}, {1.528, 3.142}, {0.51, 0.46}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX3:4]", {0.632, 0.044}, {1.48, 3.142}, {0.404, 0.653}},
{"[cH1:1][c;r{9-}:2]([cH1])@;-[CX4H2;r{9-}:3][$([CX4H1]C(=O)O):4]", {0.572}, {1.625}, {0.475}},
{"[cH1:1][c;r{9-}:2]([cH1])@;-[CX4H2;r{9-}:3][CX4:4]", {0.581, 0.021, 0.022}, {1.549, 3.142, 6.283}, {0.427, 0.756, 0.712}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX4:4]", {0.75, 0.135}, {1.558, 3.142}, {0.319, 0.23}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][N,O,S:4]", {0.352, 0.171}, {1.368, 3.142}, {0.629, 0.351}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]", {0.865, 0.041}, {1.555, 3.142}, {0.288, 0.654}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][a:4]", {0.313, 0.201}, {1.38, 2.42}, {0.484, 0.616}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][CX4:4]", {0.384}, {2.026}, {0.731}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][CX3:4]", {0.246, 0.343, 0.148, 0.01}, {1.153, 2.086, 2.884, 3.142}, {0.288, 0.493, 0.249, 0.214}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][N,O,S:4]", {0.265, 0.234}, {1.288, 2.497}, {0.475, 0.659}},
{"[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]", {0.173, 0.288, 0.361}, {0.856, 3.142, 6.283}, {0.336, 0.212, 0.419}},
{"[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][a:4]", {0.215, 0.118, 0.06, 0.03}, {1.186, 2.2, 3.142, 6.283}, {0.844, 0.484, 0.588, 0.258}},
{"[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX3:4]", {0.2, 0.179, 0.01}, {1.013, 2.485, 3.142}, {0.896, 0.579, 0.1}},
{"[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX4:4]", {0.24, 0.204, 0.101, 0.091}, {1.142, 2.138, 3.142, 6.283}, {0.546, 0.447, 0.309, 0.324}},
{"[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][N,O:4]", {0.236, 0.212, 0.09, 0.088}, {0.956, 2.158, 3.142, 6.283}, {0.326, 0.579, 0.338, 0.585}},
{"[a:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][a:4]", {0.206}, {1.759}, {1.34}},
{"[a:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX3:4]", {0.326, 0.03}, {1.703, 6.283}, {0.802, 0.697}},
{"[n,o,s:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX4:4]", {0.29, 0.29, 0.078}, {1.398, 3.142, 6.283}, {0.612, 0.245, 0.337}},
{"[a:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]", {0.213, 0.01}, {1.619, 3.142}, {1.315, 0.127}},
{"[a:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][N,O:4]", {0.224, 0.236}, {0.861, 2.517}, {0.698, 0.533}},
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{"[$(c[NH1,NH2]):1][c;r{9-}:2]@;-[CX3;r{9-}:3]([NX3H0])=[O:4]", {0.377, 0.298}, {0.833, 1.851}, {0.506, 0.307}},
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{"[nX3H1:1][c;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]", {0.262, 1.061}, {3.142, 6.283}, {0.218, 0.199}},
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{"[nX2H0r6:1][cr6;r{9-}:2]([cr6])@;-[CX3;r{9-}:3]([!O])=[O:4]", {0.571}, {3.142}, {0.364}},
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{"[C:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][C:4]", {0.267, 0.582}, {1.559, 3.142}, {0.308, 0.309}},
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{"[C:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]", {0.384}, {3.142}, {0.572}},
{"[!#1:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]", {0.561}, {1.522}, {0.468}},
{"[!#1:1][CX3;r{9-}:2]@;-[SX2;r{9-}:3][!#1:4]", {0.189, 0.596, 0.127}, {1.118, 3.142, 6.283}, {0.618, 0.207, 0.279}},
{"[!#1:1][CX4;r{9-}:2]@;-[SX2;r{9-}:3][!#1:4]", {0.47, 0.296}, {1.307, 3.142}, {0.374, 0.317}},
{"[!#1:1][CX3;r{9-}:2]@;-[SX3;r{9-}:3][!#1:4]", {0.668, 0.084, 0.057}, {1.188, 2.194, 3.142}, {0.356, 0.353, 0.212}},
{"[!#1:1][CX4;r{9-}:2]@;-[SX3;r{9-}:3][!#1:4]", {0.602, 0.534}, {1.114, 3.142}, {0.229, 0.245}},
{"[!#1:1][CX3;r{9-}:2]@;-[SX4;r{9-}:3][!#1:4]", {0.623, 0.097, 0.012}, {1.313, 2.207, 3.142}, {0.379, 0.501, 0.163}},
{"[H:1][CX4H1;r{9-}:2]@;-[SX4;r{9-}:3][!#1:4]", {0.728, 0.137}, {0.993, 3.142}, {0.318, 0.295}},
{"[!#1:1][CX4;r{9-}:2]@;-[SX4;r{9-}:3][!#1:4]", {0.6, 0.374}, {1.118, 3.142}, {0.283, 0.271}},
{"[aH1:1][c;r{9-}:2]([aH1])@;-[SX2;r{9-}:3][!#1:4]", {0.191, 0.125, 0.132}, {1.67, 3.142, 6.283}, {0.989, 0.331, 0.386}},
{"[aH1:1][c;r{9-}:2]([aH0])@;-[SX2;r{9-}:3][*R:4]", {0.229, 0.033, 0.292}, {1.87, 3.142, 6.283}, {0.529, 0.235, 0.502}},
{"[aH1:1][c;r{9-}:2]([aH0])@;-[SX2;r{9-}:3][!#1:4]", {0.15, 0.107, 0.593}, {1.719, 3.142, 6.283}, {0.511, 0.277, 0.277}},
{"[aH0:1][c;r{9-}:2]([aH0])@;-[SX2;r{9-}:3][!#1:4]", {0.229, 0.252, 0.325}, {1.546, 3.142, 6.283}, {0.606, 0.241, 0.243}},
{"[!#1:1][c;r{9-}:2]@;-[SX3;r{9-}:3][!#1:4]", {0.389}, {1.721}, {0.72}},
{"[aH1:1][c;r{9-}:2]([aH1])@;-[SX4;r{9-}:3][!#1:4]", {0.664}, {1.578}, {0.402}},
{"[aH0:1][c;r{9-}:2]([aH1])@;-[SX4;r{9-}:3][!#1:4]", {0.699, 0.057}, {1.226, 3.142}, {0.365, 0.299}},
{"[aH0:1][c;r{9-}:2]([aH0])@;-[SX4;r{9-}:3][!#1:4]", {0.405}, {1.633}, {0.677}},
{"[$(S(=O)(=O)):1][NX3H0;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]", {0.352}, {1.811}, {0.822}},
{"[$(S(=O)(=O)):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]", {0.2, 0.266}, {1.645, 3.142}, {0.428, 0.74}},
{"[$(S(=O)(=O)):1][NX3H0;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]", {0.204, 0.363}, {3.142, 6.283}, {0.275, 0.596}},
{"[$(S(=O)(=O)):1][NX3H1;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]", {0.59}, {0.513}, {0.511}},
{"[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3][nX2:4]", {0.273, 0.27, 0.3}, {2.523, 3.142, 6.283}, {0.222, 0.332, 0.384}},
{"[$(S(=O)(=O)):1][NH0;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]", {0.695, 0.022}, {1.554, 3.142}, {0.362, 0.983}},
{"[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]", {0.161}, {1.571}, {1.2}},
{"[$(S(=O)(=O)):1][NH0;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH0:4]", {0.84, 0.062}, {1.647, 3.142}, {0.289, 0.57}},
{"[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH0:4]", {0.351, 0.318}, {1.95, 2.758}, {0.471, 0.368}},
{"[$(S(=O)(=O)):1][NH0;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]", {0.627}, {1.666}, {0.433}},
{"[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]", {0.659}, {1.539}, {0.424}},
{"[$(S(=O)(=O)):1][N;r{9-}:2]@;-[c;r{9-}:3][a:4]", {0.547, 0.069, 0.109}, {1.552, 3.142, 6.283}, {0.366, 0.532, 0.348}},
{"[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3]([cH,nX2H0])[cH,nX2H0:4]", {0.657, 0.444}, {3.142, 6.283}, {0.254, 0.253}},
{"[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3]([cH0])[cH,nX2H0:4]", {0.159, 0.233, 0.284, 0.192}, {0.658, 2.411, 3.142, 6.283}, {0.38, 0.375, 0.282, 0.26}},
{"[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3]([cH0])[cH0:4]", {0.194, 0.215, 0.128}, {1.71, 3.142, 6.283}, {0.993, 0.258, 0.258}},
{"[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3][a:4]", {0.634, 0.611}, {3.142, 6.283}, {0.206, 0.205}},
{"[cH0:1][c;r{9-}:2]([cH0])@;-[NX3H1;r{9-}:3][CX3,c:4](~[N,n])(~[N,n])", {0.413}, {1.768}, {0.683}},
{"[cH0:1][c;r{9-}:2]([cH1])@;-[NX3H1;r{9-}:3][CX3,c:4](~[N,n])(~[N,n])", {0.095, 0.295}, {1.15, 3.142}, {0.5, 0.737}},
{"[cH0:1][c;r{9-}:2]([nX2H0])@;-[NX3H1;r{9-}:3][CX3,c:4](~[N,n])(~[N,n])", {0.803}, {3.142}, {0.349}},
{"[cH1:1][c;r{9-}:2]([cH1])@;-[NX3H1;r{9-}:3][CX3,c:4](~[N,n])(~[N,n])", {0.054, 0.162, 0.19, 0.164}, {1.767, 2.351, 3.142, 6.283}, {0.194, 0.281, 0.502, 0.788}},
{"[a:1][c;r{9-}:2]@;-[NH1;r{9-}:3][CX3,c:4](~[N,n])(~[N,n])", {0.297, 0.427}, {3.142, 6.283}, {0.364, 0.379}},
{"[C:1][CH2;r{9-}:2]@;-[NH;r{9-}:3]-!@;-[CX3:4](=[NH2,NH1])[NH2]", {0.276, 0.352}, {1.53, 3.142}, {0.485, 0.416}},
{"[C:1][NH;r{9-}:2]@;-[CX3;r{9-}:3](=[NH2,NH1:4])[NH2]", {0.395, 0.4}, {3.142, 6.283}, {0.356, 0.345}},
{"[nX2:1][c;r{9-}:2]@;-[NX2;r{9-}:3]=[$([CX3]([NX3])N):4]", {0.605}, {6.283}, {0.409}},
{"[cH0:1][c;r{9-}:2]@;-[NX2;r{9-}:3]=[$([CX3]([NX3])N):4]", {0.368, 0.295}, {1.13, 2.356}, {0.368, 0.498}},
{"[cH1:1][c;r{9-}:2]@;-[NX2;r{9-}:3]=[$([CX3]([NX3])N):4]", {0.256, 0.353}, {1.099, 2.317}, {0.534, 0.426}},
{"[O:1]=[C;r{9-}:2]([NH1])@;-[NX3H1;r{9-}:3](C=O)[H:4]", {0.155, 1.37}, {3.142, 6.283}, {0.18, 0.183}},
{"[O:1]=[C;r{9-}:2]@;-[NX3H1;r{9-}:3](C=O)[H:4]", {1.14, 0.161}, {3.142, 6.283}, {0.204, 0.215}},
{"[O:1]=[C;r{9-}:2]@;-[NX3;r{9-}:3](C=O)[*:4]", {0.092, 0.805}, {3.142, 6.283}, {0.432, 0.271}},
{"[$([CX3]=O):1][NX3H0;r{9-}:2](C)@;-[CX4H2;r{9-}:3][C:4]", {0.812}, {1.59}, {0.339}},
{"[$([CX3]=O):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][C:4] ", {0.46, 0.125}, {1.565, 3.142}, {0.442, 0.655}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[NX2:4]", {0.933, 0.175}, {3.142, 6.283}, {0.224, 0.239}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[*H0:4]", {0.041, 0.461, 0.104}, {1.257, 3.142, 6.283}, {0.758, 0.426, 0.402}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[*H1:4]", {0.205, 0.084, 0.4, 0.051}, {1.217, 2.045, 3.142, 6.283}, {0.49, 0.733, 0.242, 0.215}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[*H2:4]", {0.117, 0.655}, {3.142, 6.283}, {0.355, 0.345}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[*H1:4]", {0.378, 0.14, 0.277}, {2.273, 3.142, 6.283}, {0.403, 0.251, 0.257}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[*H0:4]", {0.098, 0.788, 0.339}, {2.178, 3.142, 6.283}, {0.437, 0.2, 0.214}},
{"[$([C](=O)):1][NX3H0;r{9-}:2]@;-[CX4H2;r{9-}:3][$([c]([cH,nX2H0])[cH,nX2H0]):4]", {0.736}, {1.746}, {0.377}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][$([c]([cH,nX2H0])[cH,nX2H0]):4]", {0.524, 0.072}, {1.688, 3.142}, {0.449, 0.661}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]", {0.696}, {1.692}, {0.399}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]", {0.5, 0.21, 0.099}, {1.548, 2.324, 3.142}, {0.354, 0.346, 0.34}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]", {0.383, 0.384}, {3.142, 6.283}, {0.247, 0.44}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]", {0.025, 0.295}, {3.142, 6.283}, {0.32, 0.971}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[CX4H0;r{9-}:3][C:4]", {0.562, 0.058, 0.26, 0.038}, {1.075, 2.241, 3.142, 6.283}, {0.261, 0.632, 0.254, 0.791}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H0;r{9-}:3][C:4]", {0.753, 0.341}, {1.085, 3.142}, {0.245, 0.274}},
{"[$(C=O):1][NX3;r{9-}:2]@;-[C;r{9-}:3][!#1:4]", {0.286, 0.188}, {1.167, 3.142}, {0.667, 0.46}},
{"[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([nH0])[cH1:4]", {0.582, 0.204}, {3.142, 6.283}, {0.314, 0.455}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([nX2H0])[cH1:4]", {0.788}, {6.283}, {0.347}},
{"[$([C](=O)):1][NX3H1;r{9-}:2]@;-[$([c]([nH0,o]));r{9-}:3][cH1:4]", {0.567}, {6.283}, {0.461}},
{"[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1;r{9-}:2]@;-[cr6;r{9-}:3][nH0r6:4]", {0.372, 0.488}, {3.142, 6.283}, {0.336, 0.322}},
{"[$([C]([CX4])(=O)):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([nX2H0])[nX2H0:4]", {0.262, 0.276}, {3.142, 6.283}, {0.506, 0.54}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([s,o])[n:4]", {0.697}, {3.142}, {0.325}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([s,o])[n:4]", {1.447}, {3.142}, {0.191}},
{"[$([C](=O)):1][NX3;r{9-}:2]@;-[c;r{9-}:3](s)[a:4]", {0.818}, {3.142}, {0.327}},
{"[$(C=O):1][NX3;r{9-}:2]@;-[c;r{9-}:3]([nX2H0])[cH0:4]", {0.275, 0.121, 0.272}, {1.079, 2.313, 3.142}, {0.559, 0.422, 0.274}},
{"[$(C=O):1][NX3;r{9-}:2]@;-[c;r{9-}:3]([nX2H0])[cH1:4]", {0.062, 0.092, 0.248}, {1.79, 2.413, 6.283}, {0.142, 0.432, 0.927}},
{"[$(C=O):1][NX3;r{9-}:2]@;-[c;r{9-}:3][nH:4]", {0.161, 1.0}, {3.142, 6.283}, {0.182, 0.231}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH0]Cl)[cH:4]", {0.51, 0.452}, {0.816, 6.283}, {0.249, 0.321}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH0]F)[cH:4]", {0.159, 0.343}, {2.225, 6.283}, {0.162, 0.77}},
{"[$(C=O):1][NX3;r{9-}:2]@;-[$([c]([cH1]));r{9-}:3][$([aH0](!@;-O)):4]", {0.081, 0.09, 0.485}, {1.26, 1.984, 3.142}, {0.315, 0.752, 0.372}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]", {0.423, 0.36}, {1.2, 2.034}, {0.386, 0.316}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]", {0.646}, {1.552}, {0.439}},
{"[$(C=O):1][NX3;r{9-}:2]@;-[c;r{9-}:3][aH0:4]", {0.141, 0.26}, {1.249, 3.142}, {0.694, 0.718}},
{"[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]", {0.228, 0.199}, {3.142, 6.283}, {0.656, 0.685}},
{"[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]", {0.232, 0.218, 0.067, 0.061}, {1.068, 2.202, 3.142, 6.283}, {0.601, 0.471, 0.322, 0.322}},
{"[S:1]=[CX3;r{9-}:2]([$([NX3H1]),$([NX3H2])])@;-[$([NX3]c[nH0]);r{9-}:3][H:4]", {0.36, 1.106}, {3.142, 6.283}, {0.181, 0.196}},
// github
{"[a:1][CX3;r{9-}:2](=S)@;-[NX3;r:3][a:4]", {1.014, 0.146}, {3.142, 6.283}, {0.216, 0.323}},
{"[!#1:1][CX3;r{9-}:2](=S)@;-[NX3H0;r:3][!#1:4]", {0.563, 0.56}, {3.142, 6.283}, {0.229, 0.253}},
{"[!#1:1][CX3;r{9-}:2](=S)@;-[NX3H1;r:3][!#1:4]", {0.019, 0.808, 0.579}, {1.067, 3.142, 6.283}, {0.453, 0.187, 0.206}},
// end of modifications
{"[O:1]=[CX3;r{9-}:2]([$([NX3H1]),$([NX3H2])])@;-[$([NX3]c[nH0]);r{9-}:3][H:4]", {0.576, 0.842}, {3.142, 6.283}, {0.208, 0.19}},
{"[O:1]=[CX3;r{9-}:2]@;-[$([NX3](c([nH1])n));r{9-}:3][H:4]", {0.841}, {3.142}, {0.334}},
// github
{"[O:1]=[CX3;r{9-}:2]([$([NX3H1]C)])@;-[NX3H1;r:3][!#1:4]", {0.057, 1.114}, {3.142, 6.283}, {0.215, 0.239}},
{"[O:1]=[CX3;r{9-}:2]([CX4])@;-[$([NX3](c([nX2H0])([nX2H0])));r:3][H:4]", {0.527, 0.31}, {3.142, 6.283}, {0.343, 0.329}},
{"[O:1]=[CX3;r{9-}:2]@;-[NX3H0;r:3]([a:4])[A]", {0.509, 0.368}, {3.142, 6.283}, {0.346, 0.252}},
{"[O:1]=[CX3;r{9-}:2](a)@;-[NX3H0;r:3][!#1:4]", {0.333, 0.595}, {3.142, 6.283}, {0.416, 0.223}},
{"[O:1]=[CX3;r{9-}:2]@;-[NX3H0;r:3][!#1:4]", {0.491, 0.588}, {3.142, 6.283}, {0.266, 0.229}},
{"[O:1]=[CX3;r{9-}:2]@;-[NX3H1;r:3][!#1:4]", {0.032, 1.416}, {3.142, 6.283}, {0.2, 0.193}},
// end of modifications
{"[CH0:1][NX3;r{9-}:2]([CH0])@;-[c;r{9-}:3][a:4]", {0.58}, {1.607}, {0.431}},
{"[CH0:1][NX3;r{9-}:2]([CH1])@;-[c;r{9-}:3][a:4]", {0.339, 0.124, 0.043}, {1.642, 2.6, 6.283}, {0.479, 0.45, 1.013}},
{"[cH1,nX2H0:1][c;r{9-}:2]([cH1,nX2H0])@;-[NX3r;r{9-}:3][CX4r:4]", {0.15, 0.161}, {3.142, 6.283}, {0.908, 0.818}},
{"[cH1,nX2H0:1][c;r{9-}:2]([cH1,nX2H0])@;-[NX3r;r{9-}:3][*:4]", {0.251, 0.046, 0.035}, {1.567, 3.142, 6.283}, {1.032, 0.287, 0.305}},
{"[a:1][c;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX4r]([C;r])([C;r])):4]", {0.05, 0.05, 0.347, 0.338}, {1.294, 1.911, 3.142, 6.283}, {0.25, 0.25, 0.4, 0.362}},
{"[cH1:1][c;r{9-}:2]([cH1])@;-[NX3;r{9-}:3][CX4:4]", {0.06, 0.382, 0.38}, {1.641, 3.142, 6.283}, {1.227, 0.268, 0.278}},
{"[cH0:1][c;r{9-}:2]([cH,nX2H0])@;-[NX3H1;r{9-}:3][CX4:4]", {1.108}, {3.142}, {0.244}},
{"[cH0:1][c;r{9-}:2]([cH,nX2H0])@;-[NX3H0;r{9-}:3][CX4:4]", {0.235, 0.342, 0.01}, {1.33, 2.869, 3.142}, {0.789, 0.267, 0.211}},
{"[cH0:1][c;r{9-}:2]([cH0])@;-[NX3;r{9-}:3][CX4:4]", {0.484, 0.062, 0.057}, {1.574, 3.142, 6.283}, {0.403, 0.716, 0.72}},
{"[cH1:1][c;r{9-}:2]([cH1])@;-[NX3;r{9-}:3][a:4]", {0.282, 0.282}, {0.763, 2.551}, {0.515, 0.472}},
{"[cH1:1][c;r{9-}:2]([cH0])@;-[NX3;r{9-}:3][a:4]", {0.135, 0.301}, {1.92, 6.283}, {0.673, 0.64}},
{"[cH0:1][c;r{9-}:2]([cH0])@;-[NX3;r{9-}:3][a:4]", {0.085, 0.14, 0.256, 0.068}, {0.48, 1.191, 1.85, 3.142}, {0.5, 0.259, 0.507, 0.43}},
{"[cH0:1][c;r{9-}:2]@;-[NX3H0;r{9-}:3][$([CX3]=O):4]", {0.591}, {1.646}, {0.474}},
{"[cH0:1][c;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3]=O):4]", {0.085, 0.337}, {1.133, 3.142}, {0.782, 0.632}},
{"[nX2H0:1][$(c([!nX2H0])([nX2H0])!@;-[NX3H1]);r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3]([NX3H1])([NX3H1])=O):4]", {0.796}, {3.142}, {0.307}},
{"[nX2H0:1][$(c([!nX2H0])([nX2H0])!@;-[NX3H1]);r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3](A)([NX3H1])=O):4]", {1.407}, {3.142}, {0.198}},
{"[nX2H0:1][$(c([!nX2H0])([nX2H0])!@;-[NX3H1]);r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3](a)=O):4]", {1.544}, {3.142}, {0.182}},
{"[nX2H0:1][c;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3]=O):4]", {0.759, 0.147}, {3.142, 6.283}, {0.309, 0.247}},
{"[a:1][c;r{9-}:2]@;-[NX3H0;r{9-}:3][$([CX3]=O):4]", {0.255, 0.129, 0.117}, {1.44, 3.142, 6.283}, {0.925, 0.241, 0.179}},
{"[a:1][c;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3]=O):4]", {0.227, 0.206}, {3.142, 6.283}, {0.633, 0.685}},
{"[a:1][c;r{9-}:2]@;-[NX3;r{9-}:3][CX4H0:4]", {0.403, 0.244, 0.234}, {1.614, 3.142, 6.283}, {0.293, 0.281, 0.343}},
{"[a:1][c;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]", {0.378, 0.37}, {3.142, 6.283}, {0.281, 0.282}},
// github
{"[O:1]=[CX3;r{9-}:2]@;-[nX3;r{9-}:3]([aH0:4])([aH0])", {0.052, 0.425, 0.227}, {1.6, 3.142, 6.283}, {0.684, 0.331, 0.413}},
{"[O:1]=[CX3;r{9-}:2]@;-[nX3;r{9-}:3][aH1:4]", {0.502, 0.441}, {3.142, 6.283}, {0.297, 0.241}},
// end of modifications
{"[cH0:1][n;r{9-}:2]@;-[CX3H0;r{9-}:3]~[$([n,N](-a)):4]", {0.1, 0.21, 0.308}, {1.349, 3.142, 6.283}, {0.823, 0.52, 0.334}},
{"[!#1:1][CH2;r{9-}:2]@;-[n;r{9-}:3][cH0:4]", {0.734, 0.019}, {1.545, 3.142}, {0.361, 0.702}},
{"[!#1:1][CH2;r{9-}:2]@;-[n;r{9-}:3][a:4]", {0.475}, {1.61}, {0.552}},
{"[CX4:1][CX4H2;r{9-}:2]@;-[NX3;N^3;r{9-}:3][CX4:4]", {0.509, 0.195}, {1.324, 3.142}, {0.33, 0.572}},
{"[CX4:1][CX4H2;r{9-}:2]@;-[NX3;r{9-}:3][CX4:4]", {0.865, 0.01}, {1.588, 3.142}, {0.304, 0.627}},
{"[C:1][CX4H2;r{9-}:2]@;-[NX3;N^3;r{9-}:3][C:4]", {0.601, 0.167, 0.084}, {1.235, 2.858, 3.142}, {0.304, 0.186, 0.769}},
{"[C:1][CX4H2;r{9-}:2]@;-[NX3;r{9-}:3][C:4]", {0.615, 0.083}, {1.582, 3.142}, {0.375, 0.6}},
{"[C:1][CX4;r{9-}:2]@;-[NX3;N^3;r{9-}:3][C:4]", {0.483, 0.087, 0.19}, {1.132, 2.086, 3.142}, {0.327, 0.454, 0.437}},
{"[C:1][CX4;r{9-}:2]@;-[NX3;r{9-}:3][C:4]", {0.33, 0.227, 0.116}, {1.148, 2.146, 3.142}, {0.316, 0.572, 0.383}},
{"[!#1:1][CX4H2;r{9-}:2]@;-[NX3H1;N^3;r{9-}:3][!#1:4]", {0.173, 0.323}, {1.585, 3.142}, {0.717, 0.501}},
{"[!#1:1][CX4H2;r{9-}:2]@;-[NX3H1;r{9-}:3][!#1:4]", {0.422, 0.296}, {1.55, 3.142}, {0.424, 0.309}},
{"[!#1:1][CX4H2;r{9-}:2]@;-[NX3;N^3;r{9-}:3][!#1:4]", {0.627, 0.223}, {1.248, 3.142}, {0.234, 0.567}},
{"[!#1:1][CX4H2;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]", {0.465}, {1.598}, {0.581}},
{"[!#1:1][CX4;r{9-}:2]@;-[NX3;N^3;r{9-}:3][!#1:4]", {0.218, 0.12}, {1.365, 3.142}, {0.709, 1.055}},
{"[!#1:1][CX4H1;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]", {0.263, 0.126}, {1.34, 3.142}, {0.667, 0.815}},
{"[!#1:1][CX4;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]", {0.203, 0.113}, {1.239, 3.142}, {1.075, 0.564}},
{"[!#1:1][$(S(=O)=O);r{9-}:2]@;-[nX3;r{9-}:3]([aH1])[aH1:4]", {0.706}, {1.521}, {0.389}},
{"[!#1:1][$(S(=O)=O);r{9-}:2]@;-[nX3;r{9-}:3][aH0:4]", {0.873}, {1.308}, {0.311}},
{"[c:1][S;r{9-}:2](=O)(=O)@;-[NX2H0-;r{9-}:3]-[*:4]", {0.967}, {1.267}, {0.272}},
{"[*:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0r;r{9-}:3][*:4]", {0.691}, {1.372}, {0.387}},
{"[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][c:4]", {0.817}, {1.249}, {0.328}},
{"[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][c:4]", {0.665}, {1.512}, {0.408}},
{"[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][C:4]", {0.95}, {1.229}, {0.287}},
{"[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][C:4]", {0.632}, {1.408}, {0.425}},
{"[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][c:4]", {1.032}, {1.129}, {0.266}},
{"[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][c:4]", {0.564}, {1.526}, {0.489}},
{"[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][C:4]", {0.638}, {1.396}, {0.422}},
{"[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][C:4]", {0.66}, {1.483}, {0.416}},
{"[*:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][*:4]", {0.662, 0.19, 0.02}, {1.201, 2.073, 3.142}, {0.339, 0.279, 0.353}},
{"[*:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][*:4]", {0.578}, {1.25}, {0.454}},
{"[*:1][SX2;r{9-}:2]@;-[SX2;r{9-}:3][*:4]", {1.021, 0.033}, {1.524, 3.142}, {0.256, 0.159}}
};
}
}