[
  {
    "molid": "mol5986",
    "smiles": "Nc1cccc([N+](=O)[O-])c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc([N+](=O)[O-])c1N",
        "std_free_energy": -7.473110198974609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c([NH3+])cccc1[N+](=O)[O-]",
        "std_free_energy": 2.2636125087738037,
        "relative_population": 0.7356197100474534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc([N+](=O)[O-])c1[NH3+]",
        "std_free_energy": 3.2869372367858887,
        "relative_population": 0.2643802899525466
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc([N+](=O)[O-])c1[NH3+]",
        "std_free_energy": 13.591785430908203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]