[
  {
    "molid": "mol15345",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1",
        "std_free_energy": -6.604220390319824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1",
        "std_free_energy": -4.628427982330322,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0300002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.03000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]