[
  {
    "molid": "mol6093",
    "smiles": "NCCc1cccc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCc1cccc(O)c1",
        "std_free_energy": -2.200418472290039,
        "relative_population": 0.44619564255232697
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCc1cccc([O-])c1",
        "std_free_energy": -2.4164724349975586,
        "relative_population": 0.553804357447673
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1cccc(O)c1",
        "std_free_energy": -9.91062068939209,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCc1cccc([O-])c1",
        "std_free_energy": 5.845239162445068,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2700005,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.27000045776367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.515,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]