[
  {
    "molid": "mol698",
    "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1",
        "std_free_energy": -5.9159135818481445,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2C(=O)N(C)C)n1",
        "std_free_energy": -10.09115219116211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]