[
  {
    "molid": "mol25964",
    "smiles": "Cn1nnnc1-c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnnc1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -6.381834983825684,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.534686088562012,
        "relative_population": 0.34711179932631525
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.475984573364258,
        "relative_population": 0.3680977145214666
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.732579231262207,
        "relative_population": 0.28479048615221814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]