[
  {
    "molid": "mol2422",
    "smiles": "CC(C)NCCc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NCCc1ccc(O)cc1",
        "std_free_energy": -1.3438117504119873,
        "relative_population": 0.21219468210812328
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[NH2+]CCc1ccc([O-])cc1",
        "std_free_energy": -2.6555585861206055,
        "relative_population": 0.7878053178918767
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]CCc1ccc(O)cc1",
        "std_free_energy": -10.228468894958496,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)NCCc1ccc([O-])cc1",
        "std_free_energy": 6.473725318908691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5900002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.594999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]