[
  {
    "molid": "mol1595",
    "smiles": "Cc1cc([N+](=O)[O-])cnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([N+](=O)[O-])cnc1N",
        "std_free_energy": -7.295069694519043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([N+](=O)[O-])cnc1[NH3+]",
        "std_free_energy": 1.354655385017395,
        "relative_population": 0.18698319780962439
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc([N+](=O)[O-])c[nH+]c1N",
        "std_free_energy": -0.11507762968540192,
        "relative_population": 0.8130168021903755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]