[
  {
    "molid": "mol23978",
    "smiles": "CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]",
        "std_free_energy": -7.312018394470215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]",
        "std_free_energy": 10.301334381103516,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]