[
  {
    "molid": "mol28415",
    "smiles": "CNS(=O)(=O)Oc1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNS(=O)(=O)Oc1cccc([N+](=O)[O-])c1",
        "std_free_energy": -6.41335391998291,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N-]S(=O)(=O)Oc1cccc([N+](=O)[O-])c1",
        "std_free_energy": 0.2696930766105652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]