[
  {
    "molid": "mol1827",
    "smiles": "COc1cccc(CN)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(CN)c1O",
        "std_free_energy": -3.231354236602783,
        "relative_population": 0.3370377276341724
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH3+])c1[O-]",
        "std_free_energy": -3.9078774452209473,
        "relative_population": 0.6629622723658275
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C[NH3+])c1O",
        "std_free_energy": -9.425171852111816,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc(CN)c1[O-]",
        "std_free_energy": 6.111773490905762,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.6000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]