[
  {
    "molid": "mol20933",
    "smiles": "COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1",
        "std_free_energy": -3.4907708168029785,
        "relative_population": 0.9791484929241672
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)[O-])c1",
        "std_free_energy": -10.265274047851562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]