[
  {
    "molid": "mol19117",
    "smiles": "CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O",
        "std_free_energy": -2.9970996379852295,
        "relative_population": 0.3859769403763318
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O",
        "std_free_energy": -3.4613544940948486,
        "relative_population": 0.6140230596236682
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O",
        "std_free_energy": 4.024378299713135,
        "relative_population": 0.9656277814993085
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]