[
  {
    "molid": "mol19663",
    "smiles": "COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1",
        "std_free_energy": -4.153331756591797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCC[NH+]1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1",
        "std_free_energy": -7.833637237548828,
        "relative_population": 0.7702292740154587
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCN1CCC(Oc2cc3c([NH2+]c4cc(Cl)ccc4F)ncnc3cc2OC)CC1",
        "std_free_energy": -5.98771333694458,
        "relative_population": 0.12160332688188812
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)nc[nH+]c3cc2OC)CC1",
        "std_free_energy": -5.311738967895508,
        "relative_population": 0.06185481585917596
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]