[
  {
    "molid": "mol23661",
    "smiles": "CC(=O)NC(CSc1ccc(Cl)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@H](CSc1ccc(Cl)cc1)C(=O)O",
        "std_free_energy": -2.9158010482788086,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@H](CSc1ccc(Cl)cc1)C(=O)[O-]",
        "std_free_energy": -10.275919914245605,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]