[
  {
    "molid": "mol30921",
    "smiles": "COC(=O)C(Cc1ccccc1)NCC(=O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc(O)cc1",
        "std_free_energy": -5.3687639236450195,
        "relative_population": 0.9633421126404216
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc([O-])cc1",
        "std_free_energy": -0.8811323642730713,
        "relative_population": 0.9985986582138694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]