[
  {
    "molid": "mol19118",
    "smiles": "CN(C)CCCCc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c2cc(CCCC[NH+](C)C)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O",
        "std_free_energy": -3.387277603149414,
        "relative_population": 0.49800551995521775
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCCc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O",
        "std_free_energy": -3.3952555656433105,
        "relative_population": 0.5019944800447822
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCCc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O",
        "std_free_energy": 4.026721477508545,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]