[
  {
    "molid": "mol10638",
    "smiles": "Cc1ccc(N)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N)cc1C(=O)O",
        "std_free_energy": -3.7976551055908203,
        "relative_population": 0.17123246125249503
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc([NH3+])cc1C(=O)[O-]",
        "std_free_energy": -5.37457275390625,
        "relative_population": 0.8287675387475051
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH3+])cc1C(=O)O",
        "std_free_energy": 1.9809510707855225,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(N)cc1C(=O)[O-]",
        "std_free_energy": -8.413078308105469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]