[
  {
    "molid": "mol8875",
    "smiles": "NNc1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1cccc([N+](=O)[O-])c1",
        "std_free_energy": -6.254396438598633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 0.951897144317627,
        "relative_population": 0.3775831469142939
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]Nc1cccc([N+](=O)[O-])c1",
        "std_free_energy": 0.4520778954029083,
        "relative_population": 0.622416853085706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.375,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.3899998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]