[
  {
    "molid": "mol20043",
    "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1",
        "std_free_energy": -5.746013641357422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c([NH3+])n2)cc1",
        "std_free_energy": -3.9580416679382324,
        "relative_population": 0.1937253735765609
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)[nH+]2)cc1",
        "std_free_energy": -5.225038051605225,
        "relative_population": 0.6877586243678062
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc([NH2+]CCO)c(N)n2)cc1",
        "std_free_energy": -3.4666481018066406,
        "relative_population": 0.11851600205563287
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]