[
  {
    "molid": "mol23400",
    "smiles": "CCC(Nc1ccccc1C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H]([NH2+]c1ccccc1C)C(=O)[O-]",
        "std_free_energy": -3.88321590423584,
        "relative_population": 0.542453821384311
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@H](Nc1ccccc1C)C(=O)O",
        "std_free_energy": -3.7129907608032227,
        "relative_population": 0.45754617861568897
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@H](Nc1ccccc1C)C(=O)[O-]",
        "std_free_energy": -8.316689491271973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]