[
  {
    "molid": "mol20828",
    "smiles": "Cc1cc(C)c(C)c(Nc2ccccc2CC(=O)O)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(C)c(C)c(Nc2ccccc2CC(=O)O)c1C",
        "std_free_energy": -5.274962902069092,
        "relative_population": 0.9966927220531375
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c(C)c([NH2+]c2ccccc2CC(=O)O)c1C",
        "std_free_energy": 7.172255516052246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]