[
  {
    "molid": "mol4638",
    "smiles": "COc1cccc2cncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2cncnc12",
        "std_free_energy": -7.316227912902832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2cnc[nH+]c12",
        "std_free_energy": 0.8265227675437927,
        "relative_population": 0.5843262043772848
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2c[nH+]cnc12",
        "std_free_energy": 1.167081356048584,
        "relative_population": 0.4156737956227152
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.92999994754791,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]