[
  {
    "molid": "mol16459",
    "smiles": "CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O",
        "std_free_energy": -6.226796627044678,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2N(C)C1=O",
        "std_free_energy": -2.1636621952056885,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]