[
  {
    "molid": "mol25808",
    "smiles": "CNc1nc(C)nc(Cl)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc(Cl)c1[N+](=O)[O-]",
        "std_free_energy": -7.226542949676514,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)nc(Cl)c1[N+](=O)[O-]",
        "std_free_energy": 7.115390300750732,
        "relative_population": 0.3634254435470621
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)nc(Cl)c1[N+](=O)[O-]",
        "std_free_energy": 7.1052117347717285,
        "relative_population": 0.36714348345992176
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c(Cl)c1[N+](=O)[O-]",
        "std_free_energy": 7.414651870727539,
        "relative_population": 0.26943107299301616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]