[
  {
    "molid": "mol19923",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -6.206183910369873,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -5.1712646484375,
        "relative_population": 0.5100689655593413
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -2.949873924255371,
        "relative_population": 0.05532114580990366
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -5.011167526245117,
        "relative_population": 0.43460988863075495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]