[
  {
    "molid": "mol5987",
    "smiles": "Nc1ccc([N+](=O)[O-])cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc([N+](=O)[O-])cc1N",
        "std_free_energy": -7.307010650634766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc([N+](=O)[O-])cc1[NH3+]",
        "std_free_energy": 1.0378172397613525,
        "relative_population": 0.6925060399525749
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc([N+](=O)[O-])ccc1[NH3+]",
        "std_free_energy": 1.8496787548065186,
        "relative_population": 0.30749396004742496
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc([N+](=O)[O-])cc1[NH3+]",
        "std_free_energy": 13.487930297851562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.60999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.38999998569489,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]