[
  {
    "molid": "mol6059",
    "smiles": "CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1",
        "std_free_energy": -6.298105716705322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1",
        "std_free_energy": 11.721986770629883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -4.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]