[
  {
    "molid": "mol19661",
    "smiles": "COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1",
        "std_free_energy": -4.132081985473633,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)nc[nH+]c3cc2OC)CC1",
        "std_free_energy": -5.1571364402771,
        "relative_population": 0.050116806752614346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCCN1CCC(Oc2cc3c([NH2+]c4cccc(Cl)c4F)ncnc3cc2OC)CC1",
        "std_free_energy": -5.535085678100586,
        "relative_population": 0.07313489800920227
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COCC[NH+]1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1",
        "std_free_energy": -7.9666948318481445,
        "relative_population": 0.8320685319243785
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]