[
  {
    "molid": "mol20427",
    "smiles": "CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -3.2661709785461426,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -8.697820663452148,
        "relative_population": 0.6090208343365563
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.254622459411621,
        "relative_population": 0.3909791656634438
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]