[
  {
    "molid": "mol25962",
    "smiles": "Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": -6.253026008605957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 14.640270233154297,
        "relative_population": 0.25553715213978506
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nnc(-c2ccc([N+](=O)[O-])cc2)[nH+]1",
        "std_free_energy": 14.228014945983887,
        "relative_population": 0.3859172992230139
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc(-c2ccc([N+](=O)[O-])cc2)n[nH+]1",
        "std_free_energy": 14.301582336425781,
        "relative_population": 0.35854554863720106
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]